1,3-dimethyl-5-[4-[4-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]benzimidazol-2-one

C49H36N4O — CID 172507309

IUPAC1,3-dimethyl-5-[4-[4-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]benzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(-c3ccc(-c4ccc(-c5ccc(-c6cc(-c7ccccc7)nc(-c7cccc(-c8ccccc8)c7)n6)cc5)cc4)cc3)ccc21
InChIInChI=1S/C49H36N4O/c1-52-46-29-28-42(31-47(46)53(2)49(52)54)38-22-20-36(21-23-38)34-16-18-35(19-17-34)37-24-26-40(27-25-37)45-32-44(39-12-7-4-8-13-39)50-48(51-45)43-15-9-14-41(30-43)33-10-5-3-6-11-33/h3-32H,1-2H3
InChIKeyFCPQUUZVHIMKJP-UHFFFAOYSA-N
MW696.85 g/mol
LogP11.34
Rot. Bonds7

About 1,3-dimethyl-5-[4-[4-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]benzimidazol-2-one

1,3-dimethyl-5-[4-[4-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]benzimidazol-2-one (PubChem CID 172507309) has the molecular formula C49H36N4O and a molecular weight of 696.85 g/mol. Its IUPAC name is 1,3-dimethyl-5-[4-[4-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]benzimidazol-2-one.

Molecular Properties

Compound Name1,3-dimethyl-5-[4-[4-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]benzimidazol-2-one
PubChem CID172507309
Molecular FormulaC49H36N4O
Molecular Weight696.85 g/mol
Exact Mass696.29
IUPAC Name1,3-dimethyl-5-[4-[4-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]benzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(-c3ccc(-c4ccc(-c5ccc(-c6cc(-c7ccccc7)nc(-c7cccc(-c8ccccc8)c7)n6)cc5)cc4)cc3)ccc21
InChIInChI=1S/C49H36N4O/c1-52-46-29-28-42(31-47(46)53(2)49(52)54)38-22-20-36(21-23-38)34-16-18-35(19-17-34)37-24-26-40(27-25-37)45-32-44(39-12-7-4-8-13-39)50-48(51-45)43-15-9-14-41(30-43)33-10-5-3-6-11-33/h3-32H,1-2H3
InChIKeyFCPQUUZVHIMKJP-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

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
5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507247
5-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-1,3-dimethylbenzimidazol-2-one
CID 167485024
5-[4-[10-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507555
5-[4-[6-[4-(3,4-diphenylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507719
1,3-dimethyl-5-[4-[2-(2-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzimidazol-2-one
CID 172507457
1,3-dimethyl-5-[3-[2-phenyl-6-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]phenyl]benzimidazol-2-one
CID 172507633
5-[4-[10-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507488
5-[3-(6-chrysen-2-yl-2-phenylpyrimidin-4-yl)phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507310
5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-1,3-dimethylbenzimidazol-2-one
CID 172507658
5-[3-[6-(3-dibenzofuran-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 167485284

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[4-[4-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]benzimidazol-2-one?
The IUPAC name of 1,3-dimethyl-5-[4-[4-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]benzimidazol-2-one (CID 172507309) is 1,3-dimethyl-5-[4-[4-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]benzimidazol-2-one.
What is the SMILES notation for 1,3-dimethyl-5-[4-[4-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]benzimidazol-2-one?
The canonical SMILES for 1,3-dimethyl-5-[4-[4-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]benzimidazol-2-one is Cn1c(=O)n(C)c2cc(-c3ccc(-c4ccc(-c5ccc(-c6cc(-c7ccccc7)nc(-c7cccc(-c8ccccc8)c7)n6)cc5)cc4)cc3)ccc21.
What is the InChIKey of 1,3-dimethyl-5-[4-[4-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]benzimidazol-2-one?
The InChIKey is FCPQUUZVHIMKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36N4O/c1-52-46-29-28-42(31-47(46)53(2)49(52)54)38-22-20-36(21-23-38)34-16-18-35(19-17-34)37-24-26-40(27-25-37)45-32-44(39-12-7-4-8-13-39)50-48(51-45)43-15-9-14-41(30-43)33-10-5-3-6-11-33/h3-32H,1-2H3.
What are the key properties of 1,3-dimethyl-5-[4-[4-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]benzimidazol-2-one?
1,3-dimethyl-5-[4-[4-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]benzimidazol-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 1,3-dimethyl-5-[4-[4-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]benzimidazol-2-one is sourced from PubChem (CID 172507309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).