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

C48H35N5O — CID 167485224

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

5-[4-[4-[4-(2,5-diphenylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 167485224) has the molecular formula C48H35N5O and a molecular weight of 697.84 g/mol. Its IUPAC name is 5-[4-[4-[4-(2,5-diphenylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

• Compound Name: 5-[4-[4-[4-(2,5-diphenylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
• PubChem CID: 167485224
• Molecular Formula: C48H35N5O
• Molecular Weight: 697.84 g/mol
• Exact Mass: 697.28
• IUPAC Name: 5-[4-[4-[4-(2,5-diphenylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
• SMILES: Cn1c(=O)n(C)c2cc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6cc(-c7ccccc7)ccc6-c6ccccc6)cc5)n4)cc3)ccc21
• InChI: InChI=1S/C48H35N5O/c1-52-43-29-27-40(31-44(43)53(2)48(52)54)33-18-22-37(23-19-33)46-49-45(36-16-10-5-11-17-36)50-47(51-46)38-24-20-35(21-25-38)42-30-39(32-12-6-3-7-13-32)26-28-41(42)34-14-8-4-9-15-34/h3-31H,1-2H3
• InChIKey: RCNFLZUDYDVLGL-UHFFFAOYSA-N
• XLogP: 10.73
• TPSA: 65.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.84
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[4-[4-[4-(2,5-diphenylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one (CID 167485224) is 5-[4-[4-[4-(2,5-diphenylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one.

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

The canonical SMILES for 5-[4-[4-[4-(2,5-diphenylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6cc(-c7ccccc7)ccc6-c6ccccc6)cc5)n4)cc3)ccc21.

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

The InChIKey is RCNFLZUDYDVLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H35N5O/c1-52-43-29-27-40(31-44(43)53(2)48(52)54)33-18-22-37(23-19-33)46-49-45(36-16-10-5-11-17-36)50-47(51-46)38-24-20-35(21-25-38)42-30-39(32-12-6-3-7-13-32)26-28-41(42)34-14-8-4-9-15-34/h3-31H,1-2H3.

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

5-[4-[4-[4-(2,5-diphenylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 697.84 g/mol, XLogP of 10.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[4-(2,5-diphenylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 167485224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).