5-[3-[10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one

C50H35N5O — CID 172507369

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

5-[3-[10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 172507369) has the molecular formula C50H35N5O and a molecular weight of 721.86 g/mol. Its IUPAC name is 5-[3-[10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

• Compound Name: 5-[3-[10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
• PubChem CID: 172507369
• Molecular Formula: C50H35N5O
• Molecular Weight: 721.86 g/mol
• Exact Mass: 721.28
• IUPAC Name: 5-[3-[10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
• SMILES: Cn1c(=O)n(C)c2cc(-c3cccc(-c4c5ccccc5c(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)c5ccccc45)c3)ccc21
• InChI: InChI=1S/C50H35N5O/c1-54-43-29-28-37(31-44(43)55(2)50(54)56)36-18-13-19-38(30-36)46-41-22-11-9-20-39(41)45(40-21-10-12-23-42(40)46)32-24-26-35(27-25-32)49-52-47(33-14-5-3-6-15-33)51-48(53-49)34-16-7-4-8-17-34/h3-31H,1-2H3
• InChIKey: FTKUIDHDBFUNTR-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 5-[3-[10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one?

The IUPAC name of 5-[3-[10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one (CID 172507369) is 5-[3-[10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one.

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

The canonical SMILES for 5-[3-[10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc(-c3cccc(-c4c5ccccc5c(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)c5ccccc45)c3)ccc21.

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

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

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

5-[3-[10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-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 5-[3-[10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 172507369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).