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2D Structure
Also known as: 884330-14-7, 2-[4-[[2-[3-[[4-(2-carboxyphenyl)phenyl]methyl]-7-methyl-2-propylbenzimidazol-5-yl]benzimidazol-1-yl]methyl]phenyl]benzoic acid, Schembl8267678, Dtxsid20730877, 4',4''-[(7'-methyl-2'-propyl[1h,3'h-2,5'-bibenzimidazole]-1,3'-diyl)bis(methylene)]di([1,1'-biphenyl]-2-carboxylic acid)
Molecular Formula
C46H38N4O4
Molecular Weight
710.8  g/mol
InChI Key
CEZAWGSRRZSCPG-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-[4-[[2-[3-[[4-(2-carboxyphenyl)phenyl]methyl]-7-methyl-2-propylbenzimidazol-5-yl]benzimidazol-1-yl]methyl]phenyl]benzoic acid
2.1.2 InChI
InChI=1S/C46H38N4O4/c1-3-10-42-48-43-29(2)25-34(26-41(43)49(42)27-30-17-21-32(22-18-30)35-11-4-6-13-37(35)45(51)52)44-47-39-15-8-9-16-40(39)50(44)28-31-19-23-33(24-20-31)36-12-5-7-14-38(36)46(53)54/h4-9,11-26H,3,10,27-28H2,1-2H3,(H,51,52)(H,53,54)
2.1.3 InChI Key
CEZAWGSRRZSCPG-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C=C(C=C2C)C5=NC6=CC=CC=C6N5CC7=CC=C(C=C7)C8=CC=CC=C8C(=O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 884330-14-7

2. 2-[4-[[2-[3-[[4-(2-carboxyphenyl)phenyl]methyl]-7-methyl-2-propylbenzimidazol-5-yl]benzimidazol-1-yl]methyl]phenyl]benzoic Acid

3. Schembl8267678

4. Dtxsid20730877

5. 4',4''-[(7'-methyl-2'-propyl[1h,3'h-2,5'-bibenzimidazole]-1,3'-diyl)bis(methylene)]di([1,1'-biphenyl]-2-carboxylic Acid)

2.3 Create Date
2012-08-19
3 Chemical and Physical Properties
Molecular Weight 710.8 g/mol
Molecular Formula C46H38N4O4
XLogP39.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area110
Heavy Atom Count54
Formal Charge0
Complexity1250
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1