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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 1210-35-1, Dibenzocycloheptenone, Dibenzosuberan-5-one, 5-dibenzosuberone, 5h-dibenzo[a,d]cyclohepten-5-one, 10,11-dihydro-, 2,3:6,7-dibenzosuberone

Molecular Formula

C₁₅H₁₂O

Molecular Weight

208.25 g/mol

InChI Key

BMVWCPGVLSILMU-UHFFFAOYSA-N

FDA UNII

8ETK71TH0H

1 2D Structure

Dibenzsuberone

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-one

2.1.2 InChI

InChI=1S/C15H12O/c16-15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)15/h1-8H,9-10H2

2.1.3 InChI Key

BMVWCPGVLSILMU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CC2=CC=CC=C2C(=O)C3=CC=CC=C31

2.2 Other Identifiers

2.2.1 UNII

8ETK71TH0H

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Dibenzocycloheptanone

2. Dibenzsuberone

2.3.2 Depositor-Supplied Synonyms

1. 1210-35-1

2. Dibenzocycloheptenone

3. Dibenzosuberan-5-one

4. 5-dibenzosuberone

5. 5h-dibenzo[a,d]cyclohepten-5-one, 10,11-dihydro-

6. 2,3:6,7-dibenzosuberone

7. 10,11-dihydro-5h-dibenzo[a,d][7]annulen-5-one

8. Dibenzo(a,d)cycloheptadien-5-one

9. Nsc 49727

10. Dibenzo(a,d)cyclohepta(1,4)dien-5-one

11. Amitriptyline Related Compound A

12. 10,11-dihydrodibenzo(a,d)cyclohepten-5-one

13. Amitriptyline Impurity A

14. 10,11-dihydro-dibenzo[a,d]cyclohepten-5-one

15. 10,11-dihydro-5h-dibenzo[a,d]cyclohepten-5-one

16. 8etk71th0h

17. 5h-dibenzo(a,d)cyclohepten-5-one, 10,11-dihydro-

18. Mls002667303

19. 10,11-dihydro-5h-dibenzo(a,d)cyclohepten-5-one

20. Dibenzo[a,d]cycloheptadien-5-one

21. Tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-one

22. Nsc-49727

23. Dibenzsuberone

24. Dsstox_cid_29359

25. Dsstox_rid_83475

26. Dsstox_gsid_49400

27. Dibenzo(b,f)cycloheptan-1-one

28. 10,11-dihydro-5h-dibenzo[a,d][7]annulen-5-one (dibenzosuberone)

29. Dibenzo[a,d]cyclohepta[1,4]dien-5-one

30. Cas-1210-35-1

31. Ccris 2780

32. 10,11-dihydrodibenzo[a,d]cyclohepten-5-one

33. Dibenzocycloheptadienone

34. Einecs 214-912-3

35. Unii-8etk71th0h

36. 10,11-dihydro-5h-dibenzo(a,d)(7)annulen-5-one

37. 5,6-dihydrodibenzo[2,1-b:1',2'-e][7]annulen-11-one

38. 10,11-dihydrodibenzo(a,d)cycloheptanone

39. Mfcd00003587

40. 10,d]cycloheptanone

41. Ddco

42. 2,7-dibenzosuberone

43. Dibenzosuberone, 98%

44. 10,d]cyclohepten-5-one

45. Dibenzo[a,4]dien-5-one

46. Ec 214-912-3

47. Schembl44496

48. 10,11-dihydro-5h-dibenzo[a,b]cyclohepten-5-one

49. Chembl1905787

50. Dtxsid4049400

51. Hms3087f23

52. Nsc49727

53. Zinc1681580

54. Tox21_113809

55. Tox21_202972

56. Bbl011742

57. Stl163381

58. Akos000119592

59. Tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-one

60. Ac-8770

61. Ccg-295907

62. Gs-3306

63. Ncgc00253685-01

64. Ncgc00260518-01

65. Smr001557071

66. Db-041598

67. Dibenzosuberan-5-one, Dibenzocycloheptenone

68. Cs-0008540

69. D1801

70. Ft-0609493

71. F11137

72. Amitriptyline Related Compound A [usp-rs]

73. 10,11-dihydro-5h- Dibenzo[a,b]cyclohepten-5-one

74. 10,11-dihydro-5h-dibenzo[a,d]-cyclohepten-5-one

75. W-108463

76. Q27270267

77. 10,11-dihydro-5h-dibenzo(a,d)cycloheptan-5-one

78. Z1250132499

79. Amitriptyline Hydrochloride Impurity A [ep Impurity]

80. Nortriptyline Hydrochloride Impurity A [ep Impurity]

81. Dibenzosuberone, European Pharmacopoeia (ep) Reference Standard

82. Amitriptyline Related Compound A, United States Pharmacopeia (usp) Reference Standard

83. Tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₂O
Molecular Weight	208.25 g/mol
XLogP3	4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	208.088815002 g/mol
Monoisotopic Mass	208.088815002 g/mol
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	245
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1