Dibenzimidazole

1 2D Structure

Dibenzimidazole

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 Formula	C₄₆H₃₈N₄O₄
Molecular Weight	710.8 g/mol
XLogP3	9.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	11
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	110
Heavy Atom Count	54
Formal Charge	0
Complexity	1250
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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Dibenzimidazole

Chemistry

1 End Use API

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