1,3-dimethyl-4-[3-[6-(2-phenylphenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzimidazol-2-one

C43H32N4O — CID 172507204

IUPAC1,3-dimethyl-4-[3-[6-(2-phenylphenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzimidazol-2-one
SMILESCn1c(=O)n(C)c2c(-c3cccc(-c4cc(-c5ccccc5-c5ccccc5)nc(-c5ccc(-c6ccccc6)cc5)n4)c3)cccc21
InChIInChI=1S/C43H32N4O/c1-46-40-22-12-21-36(41(40)47(2)43(46)48)33-17-11-18-34(27-33)38-28-39(37-20-10-9-19-35(37)31-15-7-4-8-16-31)45-42(44-38)32-25-23-30(24-26-32)29-13-5-3-6-14-29/h3-28H,1-2H3
InChIKeyUUNHOLYSDSEMMX-UHFFFAOYSA-N
MW620.76 g/mol
LogP9.67
Rot. Bonds6

About 1,3-dimethyl-4-[3-[6-(2-phenylphenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzimidazol-2-one

1,3-dimethyl-4-[3-[6-(2-phenylphenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzimidazol-2-one (PubChem CID 172507204) has the molecular formula C43H32N4O and a molecular weight of 620.76 g/mol. Its IUPAC name is 1,3-dimethyl-4-[3-[6-(2-phenylphenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzimidazol-2-one.

Molecular Properties

Compound Name1,3-dimethyl-4-[3-[6-(2-phenylphenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzimidazol-2-one
PubChem CID172507204
Molecular FormulaC43H32N4O
Molecular Weight620.76 g/mol
Exact Mass620.26
IUPAC Name1,3-dimethyl-4-[3-[6-(2-phenylphenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzimidazol-2-one
SMILESCn1c(=O)n(C)c2c(-c3cccc(-c4cc(-c5ccccc5-c5ccccc5)nc(-c5ccc(-c6ccccc6)cc5)n4)c3)cccc21
InChIInChI=1S/C43H32N4O/c1-46-40-22-12-21-36(41(40)47(2)43(46)48)33-17-11-18-34(27-33)38-28-39(37-20-10-9-19-35(37)31-15-7-4-8-16-31)45-42(44-38)32-25-23-30(24-26-32)29-13-5-3-6-14-29/h3-28H,1-2H3
InChIKeyUUNHOLYSDSEMMX-UHFFFAOYSA-N
XLogP9.67
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.76
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507596
1,3-dimethyl-4-[4-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzimidazol-2-one
CID 172507249
1,3-dimethyl-4-[4-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one
CID 172507321
4-[4-[10-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 167485247
1-methyl-3-phenyl-5-[3-[6-(2-phenylphenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzimidazol-2-one
CID 167485505
4-[4-[2-(9,9-dimethylfluoren-1-yl)-6-phenylpyrimidin-4-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507115
5-[4-[6-[4-(3,4-diphenylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507719
1,3-dimethyl-5-[10-[2-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-yl]phenyl]anthracen-9-yl]benzimidazol-2-one
CID 167485029
1,3-dimethyl-5-[4-[2-(2-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzimidazol-2-one
CID 172507457
1,3-dimethyl-5-[4-[4-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]benzimidazol-2-one
CID 172507309
4-[4-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 167485545
5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-1,3-dimethylbenzimidazol-2-one
CID 172507658

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-[3-[6-(2-phenylphenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzimidazol-2-one?
The IUPAC name of 1,3-dimethyl-4-[3-[6-(2-phenylphenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzimidazol-2-one (CID 172507204) is 1,3-dimethyl-4-[3-[6-(2-phenylphenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzimidazol-2-one.
What is the SMILES notation for 1,3-dimethyl-4-[3-[6-(2-phenylphenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzimidazol-2-one?
The canonical SMILES for 1,3-dimethyl-4-[3-[6-(2-phenylphenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzimidazol-2-one is Cn1c(=O)n(C)c2c(-c3cccc(-c4cc(-c5ccccc5-c5ccccc5)nc(-c5ccc(-c6ccccc6)cc5)n4)c3)cccc21.
What is the InChIKey of 1,3-dimethyl-4-[3-[6-(2-phenylphenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzimidazol-2-one?
The InChIKey is UUNHOLYSDSEMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H32N4O/c1-46-40-22-12-21-36(41(40)47(2)43(46)48)33-17-11-18-34(27-33)38-28-39(37-20-10-9-19-35(37)31-15-7-4-8-16-31)45-42(44-38)32-25-23-30(24-26-32)29-13-5-3-6-14-29/h3-28H,1-2H3.
What are the key properties of 1,3-dimethyl-4-[3-[6-(2-phenylphenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzimidazol-2-one?
1,3-dimethyl-4-[3-[6-(2-phenylphenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzimidazol-2-one has a molecular weight of 620.76 g/mol, XLogP of 9.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-[3-[6-(2-phenylphenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzimidazol-2-one is sourced from PubChem (CID 172507204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).