5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1-pyridin-2-yl-3-(trideuteriomethyl)benzimidazol-2-one

C40H28N6O — CID 172507219

IUPAC5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1-pyridin-2-yl-3-(trideuteriomethyl)benzimidazol-2-one
SMILES[2H]C([2H])([2H])n1c(=O)n(-c2ccccn2)c2ccc(-c3ccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)cc3)cc21
InChIInChI=1S/C40H28N6O/c1-45-35-26-33(23-24-34(35)46(40(45)47)36-14-8-9-25-41-36)29-17-15-27(16-18-29)28-19-21-32(22-20-28)39-43-37(30-10-4-2-5-11-30)42-38(44-39)31-12-6-3-7-13-31/h2-26H,1H3/i1D3
InChIKeyATHDGNKPARQIDN-FIBGUPNXSA-N
MW611.72 g/mol
LogP8.24
Rot. Bonds7

About 5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1-pyridin-2-yl-3-(trideuteriomethyl)benzimidazol-2-one

5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1-pyridin-2-yl-3-(trideuteriomethyl)benzimidazol-2-one (PubChem CID 172507219) has the molecular formula C40H28N6O and a molecular weight of 611.72 g/mol. Its IUPAC name is 5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1-pyridin-2-yl-3-(trideuteriomethyl)benzimidazol-2-one.

Molecular Properties

Compound Name5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1-pyridin-2-yl-3-(trideuteriomethyl)benzimidazol-2-one
PubChem CID172507219
Molecular FormulaC40H28N6O
Molecular Weight611.72 g/mol
Exact Mass611.25
IUPAC Name5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1-pyridin-2-yl-3-(trideuteriomethyl)benzimidazol-2-one
SMILES[2H]C([2H])([2H])n1c(=O)n(-c2ccccn2)c2ccc(-c3ccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)cc3)cc21
InChIInChI=1S/C40H28N6O/c1-45-35-26-33(23-24-34(35)46(40(45)47)36-14-8-9-25-41-36)29-17-15-27(16-18-29)28-19-21-32(22-20-28)39-43-37(30-10-4-2-5-11-30)42-38(44-39)31-12-6-3-7-13-31/h2-26H,1H3/i1D3
InChIKeyATHDGNKPARQIDN-FIBGUPNXSA-N
XLogP8.24
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.72
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-dipyridin-2-ylbenzimidazol-2-one
CID 172507154
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methyl-1-pyridin-2-ylbenzimidazol-2-one
CID 172507709
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-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,3-diphenylbenzimidazol-2-one
CID 172507759
5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507247
1,3-dimethyl-5-[4-[4-phenyl-6-(4-triphenylen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one
CID 172507648
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-[10-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]anthracen-9-yl]benzimidazol-2-one
CID 167485038
5-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507243
9-[6-(3,6-diphenylcarbazol-9-yl)-2-phenylpyrimidin-4-yl]-3,6-diphenylcarbazole
CID 59330290
7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-pyridin-2-ylindolo[2,3-b]carbazole
CID 134442866

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1-pyridin-2-yl-3-(trideuteriomethyl)benzimidazol-2-one?
The IUPAC name of 5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1-pyridin-2-yl-3-(trideuteriomethyl)benzimidazol-2-one (CID 172507219) is 5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1-pyridin-2-yl-3-(trideuteriomethyl)benzimidazol-2-one.
What is the SMILES notation for 5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1-pyridin-2-yl-3-(trideuteriomethyl)benzimidazol-2-one?
The canonical SMILES for 5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1-pyridin-2-yl-3-(trideuteriomethyl)benzimidazol-2-one is [2H]C([2H])([2H])n1c(=O)n(-c2ccccn2)c2ccc(-c3ccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)cc3)cc21.
What is the InChIKey of 5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1-pyridin-2-yl-3-(trideuteriomethyl)benzimidazol-2-one?
The InChIKey is ATHDGNKPARQIDN-FIBGUPNXSA-N. The full InChI is InChI=1S/C40H28N6O/c1-45-35-26-33(23-24-34(35)46(40(45)47)36-14-8-9-25-41-36)29-17-15-27(16-18-29)28-19-21-32(22-20-28)39-43-37(30-10-4-2-5-11-30)42-38(44-39)31-12-6-3-7-13-31/h2-26H,1H3/i1D3.
What are the key properties of 5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1-pyridin-2-yl-3-(trideuteriomethyl)benzimidazol-2-one?
5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1-pyridin-2-yl-3-(trideuteriomethyl)benzimidazol-2-one has a molecular weight of 611.72 g/mol, XLogP of 8.24, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1-pyridin-2-yl-3-(trideuteriomethyl)benzimidazol-2-one is sourced from PubChem (CID 172507219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).