2-[3-(1H-benzimidazol-2-yl)-5-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-1-phenylbenzimidazole

C39H27N6+ — CID 58568859

IUPAC2-[3-(1H-benzimidazol-2-yl)-5-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-1-phenylbenzimidazole
SMILESc1ccc(-n2c(-c3cc(-c4nc5ccccc5[nH]4)cc(-c4[nH]c5ccccc5[n+]4-c4ccccc4)c3)nc3ccccc32)cc1
InChIInChI=1S/C39H26N6/c1-3-13-29(14-4-1)44-35-21-11-9-19-33(35)42-38(44)27-23-26(37-40-31-17-7-8-18-32(31)41-37)24-28(25-27)39-43-34-20-10-12-22-36(34)45(39)30-15-5-2-6-16-30/h1-25H,(H,40,41)/p+1
InChIKeyGVNFXLDFQVNOKX-UHFFFAOYSA-O
MW579.69 g/mol
LogP8.66
Rot. Bonds5

About 2-[3-(1H-benzimidazol-2-yl)-5-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-1-phenylbenzimidazole

2-[3-(1H-benzimidazol-2-yl)-5-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-1-phenylbenzimidazole (PubChem CID 58568859) has the molecular formula C39H27N6+ and a molecular weight of 579.69 g/mol. Its IUPAC name is 2-[3-(1H-benzimidazol-2-yl)-5-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-1-phenylbenzimidazole.

Molecular Properties

Compound Name2-[3-(1H-benzimidazol-2-yl)-5-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-1-phenylbenzimidazole
PubChem CID58568859
Molecular FormulaC39H27N6+
Molecular Weight579.69 g/mol
Exact Mass579.23
IUPAC Name2-[3-(1H-benzimidazol-2-yl)-5-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-1-phenylbenzimidazole
SMILESc1ccc(-n2c(-c3cc(-c4nc5ccccc5[nH]4)cc(-c4[nH]c5ccccc5[n+]4-c4ccccc4)c3)nc3ccccc32)cc1
InChIInChI=1S/C39H26N6/c1-3-13-29(14-4-1)44-35-21-11-9-19-33(35)42-38(44)27-23-26(37-40-31-17-7-8-18-32(31)41-37)24-28(25-27)39-43-34-20-10-12-22-36(34)45(39)30-15-5-2-6-16-30/h1-25H,(H,40,41)/p+1
InChIKeyGVNFXLDFQVNOKX-UHFFFAOYSA-O
XLogP8.66
TPSA66.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.69
LogP ≤ 58.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

9-phenyl-3-[4-(2-phenyl-3H-benzimidazol-1-ium-1-yl)phenyl]-6-[4-(2-phenylbenzimidazol-1-yl)phenyl]carbazole
CID 164809361
5-[4-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]-2,3-dipyridin-2-ylquinoxaline
CID 58161736
4-[4-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-6,8-di(triphenylen-2-yl)quinazoline
CID 123286898
1-[4-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-2-[4-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]benzimidazole;1-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]-2-[4-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]benzimidazole;1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-[4-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]benzimidazole
CID 159153433
9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-N,N-bis[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]carbazol-3-amine;9-[4-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-N,N-bis[9-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-3-yl]carbazol-3-amine
CID 160899710
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1-phenyl-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzimidazole
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3-(3-phenylphenyl)-2-[3-[3-(3-phenylphenyl)-1H-imidazo[4,5-b]pyridin-3-ium-2-yl]-5-[3-(3-phenylphenyl)imidazo[4,5-b]pyridin-2-yl]phenyl]imidazo[4,5-b]pyridine
CID 140857928
1-phenyl-2-(1-phenylbenzimidazol-2-yl)benzimidazole
CID 44622931
9-[4-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]phenyl]carbazole
CID 58500868
2-(1,2-diphenylindol-3-yl)-1H-benzimidazole
CID 20634023
2-phenyl-1H-benzimidazole;zirconium(4+);tetrachloride
CID 173061121

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-benzimidazol-2-yl)-5-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-1-phenylbenzimidazole?
The IUPAC name of 2-[3-(1H-benzimidazol-2-yl)-5-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-1-phenylbenzimidazole (CID 58568859) is 2-[3-(1H-benzimidazol-2-yl)-5-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-1-phenylbenzimidazole.
What is the SMILES notation for 2-[3-(1H-benzimidazol-2-yl)-5-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-1-phenylbenzimidazole?
The canonical SMILES for 2-[3-(1H-benzimidazol-2-yl)-5-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-1-phenylbenzimidazole is c1ccc(-n2c(-c3cc(-c4nc5ccccc5[nH]4)cc(-c4[nH]c5ccccc5[n+]4-c4ccccc4)c3)nc3ccccc32)cc1.
What is the InChIKey of 2-[3-(1H-benzimidazol-2-yl)-5-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-1-phenylbenzimidazole?
The InChIKey is GVNFXLDFQVNOKX-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H26N6/c1-3-13-29(14-4-1)44-35-21-11-9-19-33(35)42-38(44)27-23-26(37-40-31-17-7-8-18-32(31)41-37)24-28(25-27)39-43-34-20-10-12-22-36(34)45(39)30-15-5-2-6-16-30/h1-25H,(H,40,41)/p+1.
What are the key properties of 2-[3-(1H-benzimidazol-2-yl)-5-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-1-phenylbenzimidazole?
2-[3-(1H-benzimidazol-2-yl)-5-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-1-phenylbenzimidazole has a molecular weight of 579.69 g/mol, XLogP of 8.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-benzimidazol-2-yl)-5-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-1-phenylbenzimidazole is sourced from PubChem (CID 58568859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).