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

C42H31N5O — CID 172507249

IUPAC1,3-dimethyl-4-[4-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzimidazol-2-one
SMILESCn1c(=O)n(C)c2c(-c3ccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6cccc(-c7ccccc7)c6)n5)cc4)cc3)cccc21
InChIInChI=1S/C42H31N5O/c1-46-37-18-10-17-36(38(37)47(2)42(46)48)31-23-19-29(20-24-31)30-21-25-33(26-22-30)40-43-39(32-13-7-4-8-14-32)44-41(45-40)35-16-9-15-34(27-35)28-11-5-3-6-12-28/h3-27H,1-2H3
InChIKeyFSHZOCYLBRAVPT-UHFFFAOYSA-N
MW621.74 g/mol
LogP9.06
Rot. Bonds6

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

1,3-dimethyl-4-[4-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzimidazol-2-one (PubChem CID 172507249) has the molecular formula C42H31N5O and a molecular weight of 621.74 g/mol. Its IUPAC name is 1,3-dimethyl-4-[4-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzimidazol-2-one.

Molecular Properties

Compound Name1,3-dimethyl-4-[4-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzimidazol-2-one
PubChem CID172507249
Molecular FormulaC42H31N5O
Molecular Weight621.74 g/mol
Exact Mass621.25
IUPAC Name1,3-dimethyl-4-[4-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzimidazol-2-one
SMILESCn1c(=O)n(C)c2c(-c3ccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6cccc(-c7ccccc7)c6)n5)cc4)cc3)cccc21
InChIInChI=1S/C42H31N5O/c1-46-37-18-10-17-36(38(37)47(2)42(46)48)31-23-19-29(20-24-31)30-21-25-33(26-22-30)40-43-39(32-13-7-4-8-14-32)44-41(45-40)35-16-9-15-34(27-35)28-11-5-3-6-12-28/h3-27H,1-2H3
InChIKeyFSHZOCYLBRAVPT-UHFFFAOYSA-N
XLogP9.06
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.74
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one
CID 172507321
1,3-dimethyl-4-[3-[6-(2-phenylphenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzimidazol-2-one
CID 172507204
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
4-[4-[10-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 167485247
4-[4-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 167485545
4-[4-[4-(9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507540
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-methyl-3-phenyl-5-[3-[4-(2-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one
CID 172507484
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methyl-1-pyridin-2-ylbenzimidazol-2-one
CID 172507709

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-[4-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzimidazol-2-one?
The IUPAC name of 1,3-dimethyl-4-[4-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzimidazol-2-one (CID 172507249) is 1,3-dimethyl-4-[4-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzimidazol-2-one.
What is the SMILES notation for 1,3-dimethyl-4-[4-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzimidazol-2-one?
The canonical SMILES for 1,3-dimethyl-4-[4-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzimidazol-2-one is Cn1c(=O)n(C)c2c(-c3ccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6cccc(-c7ccccc7)c6)n5)cc4)cc3)cccc21.
What is the InChIKey of 1,3-dimethyl-4-[4-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzimidazol-2-one?
The InChIKey is FSHZOCYLBRAVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31N5O/c1-46-37-18-10-17-36(38(37)47(2)42(46)48)31-23-19-29(20-24-31)30-21-25-33(26-22-30)40-43-39(32-13-7-4-8-14-32)44-41(45-40)35-16-9-15-34(27-35)28-11-5-3-6-12-28/h3-27H,1-2H3.
What are the key properties of 1,3-dimethyl-4-[4-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzimidazol-2-one?
1,3-dimethyl-4-[4-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzimidazol-2-one has a molecular weight of 621.74 g/mol, XLogP of 9.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-[4-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzimidazol-2-one is sourced from PubChem (CID 172507249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).