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

C41H30N4O — CID 172507658

IUPAC5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(-c3ccc(-c4ccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)c4ccccc34)ccc21
InChIInChI=1S/C41H30N4O/c1-44-38-24-21-31(25-39(38)45(2)41(44)46)33-23-22-32(34-15-9-10-16-35(33)34)27-17-19-29(20-18-27)37-26-36(28-11-5-3-6-12-28)42-40(43-37)30-13-7-4-8-14-30/h3-26H,1-2H3
InChIKeyFEZGGAICLWGJLC-UHFFFAOYSA-N
MW594.72 g/mol
LogP9.16
Rot. Bonds5

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

5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 172507658) has the molecular formula C41H30N4O and a molecular weight of 594.72 g/mol. Its IUPAC name is 5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-1,3-dimethylbenzimidazol-2-one
PubChem CID172507658
Molecular FormulaC41H30N4O
Molecular Weight594.72 g/mol
Exact Mass594.24
IUPAC Name5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(-c3ccc(-c4ccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)c4ccccc34)ccc21
InChIInChI=1S/C41H30N4O/c1-44-38-24-21-31(25-39(38)45(2)41(44)46)33-23-22-32(34-15-9-10-16-35(33)34)27-17-19-29(20-18-27)37-26-36(28-11-5-3-6-12-28)42-40(43-37)30-13-7-4-8-14-30/h3-26H,1-2H3
InChIKeyFEZGGAICLWGJLC-UHFFFAOYSA-N
XLogP9.16
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.72
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-[6-[4-(3,4-diphenylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507719
5-[4-[10-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507555
5-[4-[10-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507488
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-[2-(2-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzimidazol-2-one
CID 172507457
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-[4-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]benzimidazol-2-one
CID 172507309
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-[4-[4-(2,5-diphenylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 167485224
5-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-1,3-dimethylbenzimidazol-2-one
CID 167485024
5-[3-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 167485479
5-[3-(6-chrysen-2-yl-2-phenylpyrimidin-4-yl)phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507310

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-1,3-dimethylbenzimidazol-2-one (CID 172507658) is 5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc(-c3ccc(-c4ccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)c4ccccc34)ccc21.
What is the InChIKey of 5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is FEZGGAICLWGJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30N4O/c1-44-38-24-21-31(25-39(38)45(2)41(44)46)33-23-22-32(34-15-9-10-16-35(33)34)27-17-19-29(20-18-27)37-26-36(28-11-5-3-6-12-28)42-40(43-37)30-13-7-4-8-14-30/h3-26H,1-2H3.
What are the key properties of 5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-1,3-dimethylbenzimidazol-2-one?
5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 594.72 g/mol, XLogP of 9.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 172507658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).