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

C36H27N5O — CID 172507321

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

1,3-dimethyl-4-[4-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one (PubChem CID 172507321) has the molecular formula C36H27N5O and a molecular weight of 545.65 g/mol. Its IUPAC name is 1,3-dimethyl-4-[4-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one.

Molecular Properties

• Compound Name: 1,3-dimethyl-4-[4-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one
• PubChem CID: 172507321
• Molecular Formula: C36H27N5O
• Molecular Weight: 545.65 g/mol
• Exact Mass: 545.22
• IUPAC Name: 1,3-dimethyl-4-[4-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one
• SMILES: Cn1c(=O)n(C)c2c(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5-c5ccccc5)n4)cc3)cccc21
• InChI: InChI=1S/C36H27N5O/c1-40-31-19-11-18-29(32(31)41(2)36(40)42)25-20-22-27(23-21-25)34-37-33(26-14-7-4-8-15-26)38-35(39-34)30-17-10-9-16-28(30)24-12-5-3-6-13-24/h3-23H,1-2H3
• InChIKey: AAEWOAPOMJAHHO-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 65.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.65
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-[4-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one?

The IUPAC name of 1,3-dimethyl-4-[4-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one (CID 172507321) is 1,3-dimethyl-4-[4-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one.

What is the SMILES notation for 1,3-dimethyl-4-[4-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one?

The canonical SMILES for 1,3-dimethyl-4-[4-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one is Cn1c(=O)n(C)c2c(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5-c5ccccc5)n4)cc3)cccc21.

What is the InChIKey of 1,3-dimethyl-4-[4-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one?

The InChIKey is AAEWOAPOMJAHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27N5O/c1-40-31-19-11-18-29(32(31)41(2)36(40)42)25-20-22-27(23-21-25)34-37-33(26-14-7-4-8-15-26)38-35(39-34)30-17-10-9-16-28(30)24-12-5-3-6-13-24/h3-23H,1-2H3.

What are the key properties of 1,3-dimethyl-4-[4-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one?

1,3-dimethyl-4-[4-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one has a molecular weight of 545.65 g/mol, XLogP of 7.40, 5 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-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one is sourced from PubChem (CID 172507321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).