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4'-[(1,7'-Dimethyl-2'-propyl-1H,3'H-[2,5'-bibenzimidazol]-3'-yl)methyl][1,1'-biphenyl]-2-(~2~H)carboxylic acid

PubChem CID
138396187
Structure
4'-[(1,7'-Dimethyl-2'-propyl-1H,3'H-[2,5'-bibenzimidazol]-3'-yl)methyl][1,1'-biphenyl]-2-(~2~H)carboxylic acid_small.png
4'-[(1,7'-Dimethyl-2'-propyl-1H,3'H-[2,5'-bibenzimidazol]-3'-yl)methyl][1,1'-biphenyl]-2-(~2~H)carboxylic acid_3D_Structure.png
Molecular Formula
Synonyms
  • DTXSID30892859
  • 4'-[(1,7'-Dimethyl-2'-propyl-1H,3'H-[2,5'-bibenzimidazol]-3'-yl)methyl][1,1'-biphenyl]-2-(~2~H)carboxylic acid
Molecular Weight
515.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2019-06-20
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
4'-[(1,7'-Dimethyl-2'-propyl-1H,3'H-[2,5'-bibenzimidazol]-3'-yl)methyl][1,1'-biphenyl]-2-(~2~H)carboxylic acid.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

deuterio 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)/i/hD
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

RMMXLENWKUUMAY-DYCDLGHISA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

[2H]OC(=O)C1=CC=CC=C1C2=CC=C(C=C2)CN3C4=C(C(=CC(=C4)C5=NC6=CC=CC=C6N5C)C)N=C3CCC
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C33H30N4O2
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 DSSTox Substance ID

2.3.2 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
515.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
6.9
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
515.24315296 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
515.24315296 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
72.9Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
39
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
831
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.04.19)

5 Classification

5.1 EPA DSSTox Classification

6 Information Sources

  1. EPA DSSTox
    4'-[(1,7'-Dimethyl-2'-propyl-1H,3'H-[2,5'-bibenzimidazol]-3'-yl)methyl][1,1'-biphenyl]-2-(~2~H)carboxylic acid
    https://comptox.epa.gov/dashboard/DTXSID30892859
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  2. Wikidata
    4'-[(1,7'-Dimethyl-2'-propyl-1H,3'H-[2,5'-bibenzimidazol]-3'-yl)methyl][1,1'-biphenyl]-2-(~2~H)carboxylic acid
    https://www.wikidata.org/wiki/Q82871119
  3. PubChem
  4. NCBI
CONTENTS