CAS 18084-64-5

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane

2.1.2 InChI

InChI=1S/C36H44N4/c1-5-13-33(14-6-1)29-37-21-23-38(30-34-15-7-2-8-16-34)25-27-40(32-36-19-11-4-12-20-36)28-26-39(24-22-37)31-35-17-9-3-10-18-35/h1-20H,21-32H2

2.1.3 InChI Key

VXOJKUWHCFFUCO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CN(CCN(CCN(CCN1CC2=CC=CC=C2)CC3=CC=CC=C3)CC4=CC=CC=C4)CC5=CC=CC=C5

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 18084-64-5

2. 1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane

3. 1,4,7,10-tetrabenzylcyclen

4. Schembl2489199

5. Dtxsid30330261

6. 1,4,7,10-tetraazacyclododecane, 1,4,7,10-tetrakis(phenylmethyl)-

7. Mfcd05864401

8. Zinc22799842

9. Akos015907696

10. As-71723

11. Db-027329

12. Cs-0085870

13. Ft-0658181

14. T3356

15. T71960

16. 084t645

17. A812564

18. J-503962

19. 1,4,7,10-tetrakisbenzyl-1,4,7,10-tetraazacyclododecane

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₃₆H₄₄N₄
Molecular Weight	532.8 g/mol
XLogP3	6.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Exact Mass	532.35659742 g/mol
Monoisotopic Mass	532.35659742 g/mol
Topological Polar Surface Area	13 Å²
Heavy Atom Count	40
Formal Charge	0
Complexity	517
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

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CAS 18084-64-5