1-[2,4-diamino-5-(3-phenyl-2H-benzimidazol-1-yl)phenyl]-3-phenylbenzimidazol-2-one

C32H26N6O — CID 129200550

IUPAC1-[2,4-diamino-5-(3-phenyl-2H-benzimidazol-1-yl)phenyl]-3-phenylbenzimidazol-2-one
SMILESNc1cc(N)c(-n2c(=O)n(-c3ccccc3)c3ccccc32)cc1N1CN(c2ccccc2)c2ccccc21
InChIInChI=1S/C32H26N6O/c33-24-19-25(34)31(38-29-18-10-9-17-28(29)37(32(38)39)23-13-5-2-6-14-23)20-30(24)36-21-35(22-11-3-1-4-12-22)26-15-7-8-16-27(26)36/h1-20H,21,33-34H2
InChIKeyBHGLNXNZAGHCEE-UHFFFAOYSA-N
MW510.60 g/mol
LogP6.19
Rot. Bonds4

About 1-[2,4-diamino-5-(3-phenyl-2H-benzimidazol-1-yl)phenyl]-3-phenylbenzimidazol-2-one

1-[2,4-diamino-5-(3-phenyl-2H-benzimidazol-1-yl)phenyl]-3-phenylbenzimidazol-2-one (PubChem CID 129200550) has the molecular formula C32H26N6O and a molecular weight of 510.60 g/mol. Its IUPAC name is 1-[2,4-diamino-5-(3-phenyl-2H-benzimidazol-1-yl)phenyl]-3-phenylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[2,4-diamino-5-(3-phenyl-2H-benzimidazol-1-yl)phenyl]-3-phenylbenzimidazol-2-one
PubChem CID129200550
Molecular FormulaC32H26N6O
Molecular Weight510.60 g/mol
Exact Mass510.22
IUPAC Name1-[2,4-diamino-5-(3-phenyl-2H-benzimidazol-1-yl)phenyl]-3-phenylbenzimidazol-2-one
SMILESNc1cc(N)c(-n2c(=O)n(-c3ccccc3)c3ccccc32)cc1N1CN(c2ccccc2)c2ccccc21
InChIInChI=1S/C32H26N6O/c33-24-19-25(34)31(38-29-18-10-9-17-28(29)37(32(38)39)23-13-5-2-6-14-23)20-30(24)36-21-35(22-11-3-1-4-12-22)26-15-7-8-16-27(26)36/h1-20H,21,33-34H2
InChIKeyBHGLNXNZAGHCEE-UHFFFAOYSA-N
XLogP6.19
TPSA85.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.60
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2,4-diamino-5-(3-phenyl-2H-benzimidazol-1-yl)phenyl]-3-phenylbenzimidazol-2-one?
The IUPAC name of 1-[2,4-diamino-5-(3-phenyl-2H-benzimidazol-1-yl)phenyl]-3-phenylbenzimidazol-2-one (CID 129200550) is 1-[2,4-diamino-5-(3-phenyl-2H-benzimidazol-1-yl)phenyl]-3-phenylbenzimidazol-2-one.
What is the SMILES notation for 1-[2,4-diamino-5-(3-phenyl-2H-benzimidazol-1-yl)phenyl]-3-phenylbenzimidazol-2-one?
The canonical SMILES for 1-[2,4-diamino-5-(3-phenyl-2H-benzimidazol-1-yl)phenyl]-3-phenylbenzimidazol-2-one is Nc1cc(N)c(-n2c(=O)n(-c3ccccc3)c3ccccc32)cc1N1CN(c2ccccc2)c2ccccc21.
What is the InChIKey of 1-[2,4-diamino-5-(3-phenyl-2H-benzimidazol-1-yl)phenyl]-3-phenylbenzimidazol-2-one?
The InChIKey is BHGLNXNZAGHCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N6O/c33-24-19-25(34)31(38-29-18-10-9-17-28(29)37(32(38)39)23-13-5-2-6-14-23)20-30(24)36-21-35(22-11-3-1-4-12-22)26-15-7-8-16-27(26)36/h1-20H,21,33-34H2.
What are the key properties of 1-[2,4-diamino-5-(3-phenyl-2H-benzimidazol-1-yl)phenyl]-3-phenylbenzimidazol-2-one?
1-[2,4-diamino-5-(3-phenyl-2H-benzimidazol-1-yl)phenyl]-3-phenylbenzimidazol-2-one has a molecular weight of 510.60 g/mol, XLogP of 6.19, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-diamino-5-(3-phenyl-2H-benzimidazol-1-yl)phenyl]-3-phenylbenzimidazol-2-one is sourced from PubChem (CID 129200550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).