1,3-dimethyl-5-[10-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]anthracen-9-yl]benzimidazol-2-one

C50H35N5O — CID 167485038

About 1,3-dimethyl-5-[10-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]anthracen-9-yl]benzimidazol-2-one

1,3-dimethyl-5-[10-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]anthracen-9-yl]benzimidazol-2-one (PubChem CID 167485038) has the molecular formula C50H35N5O and a molecular weight of 721.86 g/mol. Its IUPAC name is 1,3-dimethyl-5-[10-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]anthracen-9-yl]benzimidazol-2-one.

Molecular Properties

• Compound Name: 1,3-dimethyl-5-[10-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]anthracen-9-yl]benzimidazol-2-one
• PubChem CID: 167485038
• Molecular Formula: C50H35N5O
• Molecular Weight: 721.86 g/mol
• Exact Mass: 721.28
• IUPAC Name: 1,3-dimethyl-5-[10-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]anthracen-9-yl]benzimidazol-2-one
• SMILES: Cn1c(=O)n(C)c2cc(-c3c4ccccc4c(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccc(-c7ccccc7)cc6)n5)cc4)c4ccccc34)ccc21
• InChI: InChI=1S/C50H35N5O/c1-54-43-30-29-38(31-44(43)55(2)50(54)56)46-41-19-11-9-17-39(41)45(40-18-10-12-20-42(40)46)34-23-27-37(28-24-34)49-52-47(35-15-7-4-8-16-35)51-48(53-49)36-25-21-33(22-26-36)32-13-5-3-6-14-32/h3-31H,1-2H3
• InChIKey: BFHVEMIXQDLNJC-UHFFFAOYSA-N
• XLogP: 11.37
• TPSA: 65.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.86
LogP ≤ 5	11.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[10-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]anthracen-9-yl]benzimidazol-2-one?

The IUPAC name of 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) is 1,3-dimethyl-5-[10-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]anthracen-9-yl]benzimidazol-2-one.

What is the SMILES notation for 1,3-dimethyl-5-[10-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]anthracen-9-yl]benzimidazol-2-one?

The canonical SMILES for 1,3-dimethyl-5-[10-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]anthracen-9-yl]benzimidazol-2-one is Cn1c(=O)n(C)c2cc(-c3c4ccccc4c(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccc(-c7ccccc7)cc6)n5)cc4)c4ccccc34)ccc21.

What is the InChIKey of 1,3-dimethyl-5-[10-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]anthracen-9-yl]benzimidazol-2-one?

The InChIKey is BFHVEMIXQDLNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H35N5O/c1-54-43-30-29-38(31-44(43)55(2)50(54)56)46-41-19-11-9-17-39(41)45(40-18-10-12-20-42(40)46)34-23-27-37(28-24-34)49-52-47(35-15-7-4-8-16-35)51-48(53-49)36-25-21-33(22-26-36)32-13-5-3-6-14-32/h3-31H,1-2H3.

What are the key properties of 1,3-dimethyl-5-[10-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]anthracen-9-yl]benzimidazol-2-one?

1,3-dimethyl-5-[10-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]anthracen-9-yl]benzimidazol-2-one has a molecular weight of 721.86 g/mol, XLogP of 11.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dimethyl-5-[10-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]anthracen-9-yl]benzimidazol-2-one is sourced from PubChem (CID 167485038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).