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

C48H33N5O — CID 172507648

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

1,3-dimethyl-5-[4-[4-phenyl-6-(4-triphenylen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one (PubChem CID 172507648) has the molecular formula C48H33N5O and a molecular weight of 695.83 g/mol. Its IUPAC name is 1,3-dimethyl-5-[4-[4-phenyl-6-(4-triphenylen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one.

Molecular Properties

• Compound Name: 1,3-dimethyl-5-[4-[4-phenyl-6-(4-triphenylen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one
• PubChem CID: 172507648
• Molecular Formula: C48H33N5O
• Molecular Weight: 695.83 g/mol
• Exact Mass: 695.27
• IUPAC Name: 1,3-dimethyl-5-[4-[4-phenyl-6-(4-triphenylen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one
• SMILES: Cn1c(=O)n(C)c2cc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccc7c8ccccc8c8ccccc8c7c6)cc5)n4)cc3)ccc21
• InChI: InChI=1S/C48H33N5O/c1-52-43-27-25-36(29-44(43)53(2)48(52)54)31-18-22-34(23-19-31)47-50-45(32-10-4-3-5-11-32)49-46(51-47)33-20-16-30(17-21-33)35-24-26-41-39-14-7-6-12-37(39)38-13-8-9-15-40(38)42(41)28-35/h3-29H,1-2H3
• InChIKey: UOWYJPWPUJLVSY-UHFFFAOYSA-N
• XLogP: 10.86
• TPSA: 65.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.83
LogP ≤ 5	10.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1,3-dimethyl-5-[4-[4-phenyl-6-(4-triphenylen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one (CID 172507648) is 1,3-dimethyl-5-[4-[4-phenyl-6-(4-triphenylen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one.

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

The canonical SMILES for 1,3-dimethyl-5-[4-[4-phenyl-6-(4-triphenylen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one is Cn1c(=O)n(C)c2cc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccc7c8ccccc8c8ccccc8c7c6)cc5)n4)cc3)ccc21.

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

The InChIKey is UOWYJPWPUJLVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33N5O/c1-52-43-27-25-36(29-44(43)53(2)48(52)54)31-18-22-34(23-19-31)47-50-45(32-10-4-3-5-11-32)49-46(51-47)33-20-16-30(17-21-33)35-24-26-41-39-14-7-6-12-37(39)38-13-8-9-15-40(38)42(41)28-35/h3-29H,1-2H3.

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

1,3-dimethyl-5-[4-[4-phenyl-6-(4-triphenylen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one has a molecular weight of 695.83 g/mol, XLogP of 10.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dimethyl-5-[4-[4-phenyl-6-(4-triphenylen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one is sourced from PubChem (CID 172507648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).