5-[4-[6-[4-(3,4-diphenylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,3-dimethylbenzimidazol-2-one

C49H36N4O — CID 172507719

IUPAC5-[4-[6-[4-(3,4-diphenylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(-c3ccc(-c4cc(-c5ccc(-c6ccc(-c7ccccc7)c(-c7ccccc7)c6)cc5)nc(-c5ccccc5)n4)cc3)ccc21
InChIInChI=1S/C49H36N4O/c1-52-46-29-27-41(31-47(46)53(2)49(52)54)34-20-24-38(25-21-34)45-32-44(50-48(51-45)39-16-10-5-11-17-39)37-22-18-33(19-23-37)40-26-28-42(35-12-6-3-7-13-35)43(30-40)36-14-8-4-9-15-36/h3-32H,1-2H3
InChIKeyKANMBWFXFBNCQC-UHFFFAOYSA-N
MW696.85 g/mol
LogP11.34
Rot. Bonds7

About 5-[4-[6-[4-(3,4-diphenylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,3-dimethylbenzimidazol-2-one

5-[4-[6-[4-(3,4-diphenylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 172507719) has the molecular formula C49H36N4O and a molecular weight of 696.85 g/mol. Its IUPAC name is 5-[4-[6-[4-(3,4-diphenylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[4-[6-[4-(3,4-diphenylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID172507719
Molecular FormulaC49H36N4O
Molecular Weight696.85 g/mol
Exact Mass696.29
IUPAC Name5-[4-[6-[4-(3,4-diphenylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(-c3ccc(-c4cc(-c5ccc(-c6ccc(-c7ccccc7)c(-c7ccccc7)c6)cc5)nc(-c5ccccc5)n4)cc3)ccc21
InChIInChI=1S/C49H36N4O/c1-52-46-29-27-41(31-47(46)53(2)49(52)54)34-20-24-38(25-21-34)45-32-44(50-48(51-45)39-16-10-5-11-17-39)37-22-18-33(19-23-37)40-26-28-42(35-12-6-3-7-13-35)43(30-40)36-14-8-4-9-15-36/h3-32H,1-2H3
InChIKeyKANMBWFXFBNCQC-UHFFFAOYSA-N
XLogP11.34
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.85
LogP ≤ 511.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-[4-[4-(2,5-diphenylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 167485224
1,3-dimethyl-5-[4-[2-(2-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzimidazol-2-one
CID 172507457
5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-1,3-dimethylbenzimidazol-2-one
CID 172507658
1,3-dimethyl-5-[4-[4-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]benzimidazol-2-one
CID 172507309
5-[4-[10-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507555
5-[4-[6-(9,9-dimethyl-5-phenylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507328
5-[4-[10-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507488
5-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-1,3-dimethylbenzimidazol-2-one
CID 167485024
1,3-dimethyl-5-[4-[6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-2-phenylpyrimidin-4-yl]phenyl]benzimidazol-2-one
CID 172507623
1,3-dimethyl-5-[4-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzimidazol-2-one
CID 172507342
1,3-dimethyl-5-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one
CID 172507275
1,3-dimethyl-5-[4-[2-(9-methyl-9-phenylfluoren-2-yl)-6-phenylpyrimidin-4-yl]phenyl]benzimidazol-2-one
CID 172507770

Frequently Asked Questions

What is the IUPAC name of 5-[4-[6-[4-(3,4-diphenylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[4-[6-[4-(3,4-diphenylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,3-dimethylbenzimidazol-2-one (CID 172507719) is 5-[4-[6-[4-(3,4-diphenylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[4-[6-[4-(3,4-diphenylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[4-[6-[4-(3,4-diphenylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc(-c3ccc(-c4cc(-c5ccc(-c6ccc(-c7ccccc7)c(-c7ccccc7)c6)cc5)nc(-c5ccccc5)n4)cc3)ccc21.
What is the InChIKey of 5-[4-[6-[4-(3,4-diphenylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is KANMBWFXFBNCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36N4O/c1-52-46-29-27-41(31-47(46)53(2)49(52)54)34-20-24-38(25-21-34)45-32-44(50-48(51-45)39-16-10-5-11-17-39)37-22-18-33(19-23-37)40-26-28-42(35-12-6-3-7-13-35)43(30-40)36-14-8-4-9-15-36/h3-32H,1-2H3.
What are the key properties of 5-[4-[6-[4-(3,4-diphenylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,3-dimethylbenzimidazol-2-one?
5-[4-[6-[4-(3,4-diphenylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 696.85 g/mol, XLogP of 11.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[6-[4-(3,4-diphenylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 172507719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).