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

C44H32N6O2 — CID 129187596

IUPAC1-[2,4-diamino-5-[2-oxo-3-(2-phenylphenyl)benzimidazol-1-yl]phenyl]-3-(2-phenylphenyl)benzimidazol-2-one
SMILESNc1cc(N)c(-n2c(=O)n(-c3ccccc3-c3ccccc3)c3ccccc32)cc1-n1c(=O)n(-c2ccccc2-c2ccccc2)c2ccccc21
InChIInChI=1S/C44H32N6O2/c45-33-27-34(46)42(50-40-26-14-12-24-38(40)48(44(50)52)36-22-10-8-20-32(36)30-17-5-2-6-18-30)28-41(33)49-39-25-13-11-23-37(39)47(43(49)51)35-21-9-7-19-31(35)29-15-3-1-4-16-29/h1-28H,45-46H2
InChIKeyQQBLMSTUYRUPHO-UHFFFAOYSA-N
MW676.78 g/mol
LogP8.37
Rot. Bonds6

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

1-[2,4-diamino-5-[2-oxo-3-(2-phenylphenyl)benzimidazol-1-yl]phenyl]-3-(2-phenylphenyl)benzimidazol-2-one (PubChem CID 129187596) has the molecular formula C44H32N6O2 and a molecular weight of 676.78 g/mol. Its IUPAC name is 1-[2,4-diamino-5-[2-oxo-3-(2-phenylphenyl)benzimidazol-1-yl]phenyl]-3-(2-phenylphenyl)benzimidazol-2-one.

Molecular Properties

Compound Name1-[2,4-diamino-5-[2-oxo-3-(2-phenylphenyl)benzimidazol-1-yl]phenyl]-3-(2-phenylphenyl)benzimidazol-2-one
PubChem CID129187596
Molecular FormulaC44H32N6O2
Molecular Weight676.78 g/mol
Exact Mass676.26
IUPAC Name1-[2,4-diamino-5-[2-oxo-3-(2-phenylphenyl)benzimidazol-1-yl]phenyl]-3-(2-phenylphenyl)benzimidazol-2-one
SMILESNc1cc(N)c(-n2c(=O)n(-c3ccccc3-c3ccccc3)c3ccccc32)cc1-n1c(=O)n(-c2ccccc2-c2ccccc2)c2ccccc21
InChIInChI=1S/C44H32N6O2/c45-33-27-34(46)42(50-40-26-14-12-24-38(40)48(44(50)52)36-22-10-8-20-32(36)30-17-5-2-6-18-30)28-41(33)49-39-25-13-11-23-37(39)47(43(49)51)35-21-9-7-19-31(35)29-15-3-1-4-16-29/h1-28H,45-46H2
InChIKeyQQBLMSTUYRUPHO-UHFFFAOYSA-N
XLogP8.37
TPSA105.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.78
LogP ≤ 58.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[2,4-diamino-5-(3-phenyl-2H-benzimidazol-1-yl)phenyl]-3-phenylbenzimidazol-2-one
CID 129200550
1-(2-amino-5-bromophenyl)-3-phenylbenzimidazol-2-one
CID 135351691
4-(2-phenylphenyl)-1,2,4-triazole-3,5-dione
CID 125269943
4-amino-5-(2-phenylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327164
1-[4-[2-(3,6-diphenylcarbazol-9-yl)phenyl]phenyl]-10-phenylacridin-9-one
CID 122430906
5-phenyl-11-[2-(4-phenylphenyl)phenyl]indolo[3,2-b]carbazole
CID 164847594
3-[9-(2-phenylphenyl)carbazol-3-yl]-9-[2-[4-[4-[3-[3-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]carbazole
CID 154590713
9-[2-(2-carbazol-9-yl-4-phenylphenyl)phenyl]carbazole
CID 138513637
4-(2-phenylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 62898416
2-(3-carbazol-9-ylcarbazol-9-yl)-6-phenylaniline
CID 176607684
1,3-diphenylbenzimidazol-2-one
CID 22323486
9-[2-(4-chloro-3-phenylphenyl)phenyl]carbazole
CID 167454754

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-diamino-5-[2-oxo-3-(2-phenylphenyl)benzimidazol-1-yl]phenyl]-3-(2-phenylphenyl)benzimidazol-2-one?
The IUPAC name of 1-[2,4-diamino-5-[2-oxo-3-(2-phenylphenyl)benzimidazol-1-yl]phenyl]-3-(2-phenylphenyl)benzimidazol-2-one (CID 129187596) is 1-[2,4-diamino-5-[2-oxo-3-(2-phenylphenyl)benzimidazol-1-yl]phenyl]-3-(2-phenylphenyl)benzimidazol-2-one.
What is the SMILES notation for 1-[2,4-diamino-5-[2-oxo-3-(2-phenylphenyl)benzimidazol-1-yl]phenyl]-3-(2-phenylphenyl)benzimidazol-2-one?
The canonical SMILES for 1-[2,4-diamino-5-[2-oxo-3-(2-phenylphenyl)benzimidazol-1-yl]phenyl]-3-(2-phenylphenyl)benzimidazol-2-one is Nc1cc(N)c(-n2c(=O)n(-c3ccccc3-c3ccccc3)c3ccccc32)cc1-n1c(=O)n(-c2ccccc2-c2ccccc2)c2ccccc21.
What is the InChIKey of 1-[2,4-diamino-5-[2-oxo-3-(2-phenylphenyl)benzimidazol-1-yl]phenyl]-3-(2-phenylphenyl)benzimidazol-2-one?
The InChIKey is QQBLMSTUYRUPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N6O2/c45-33-27-34(46)42(50-40-26-14-12-24-38(40)48(44(50)52)36-22-10-8-20-32(36)30-17-5-2-6-18-30)28-41(33)49-39-25-13-11-23-37(39)47(43(49)51)35-21-9-7-19-31(35)29-15-3-1-4-16-29/h1-28H,45-46H2.
What are the key properties of 1-[2,4-diamino-5-[2-oxo-3-(2-phenylphenyl)benzimidazol-1-yl]phenyl]-3-(2-phenylphenyl)benzimidazol-2-one?
1-[2,4-diamino-5-[2-oxo-3-(2-phenylphenyl)benzimidazol-1-yl]phenyl]-3-(2-phenylphenyl)benzimidazol-2-one has a molecular weight of 676.78 g/mol, XLogP of 8.37, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-diamino-5-[2-oxo-3-(2-phenylphenyl)benzimidazol-1-yl]phenyl]-3-(2-phenylphenyl)benzimidazol-2-one is sourced from PubChem (CID 129187596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).