5-[4-[4-(9,9-diphenylfluoren-4-yl)-6-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one

C49H37N5O — CID 167485527

About 5-[4-[4-(9,9-diphenylfluoren-4-yl)-6-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one

5-[4-[4-(9,9-diphenylfluoren-4-yl)-6-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 167485527) has the molecular formula C49H37N5O and a molecular weight of 711.87 g/mol. Its IUPAC name is 5-[4-[4-(9,9-diphenylfluoren-4-yl)-6-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

• Compound Name: 5-[4-[4-(9,9-diphenylfluoren-4-yl)-6-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
• PubChem CID: 167485527
• Molecular Formula: C49H37N5O
• Molecular Weight: 711.87 g/mol
• Exact Mass: 711.30
• IUPAC Name: 5-[4-[4-(9,9-diphenylfluoren-4-yl)-6-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
• SMILES: C=C/C=C(\C=C)c1nc(-c2ccc(-c3ccc4c(c3)n(C)c(=O)n4C)cc2)nc(-c2cccc3c2-c2ccccc2C3(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C49H37N5O/c1-5-16-32(6-2)45-50-46(34-27-25-33(26-28-34)35-29-30-42-43(31-35)54(4)48(55)53(42)3)52-47(51-45)39-22-15-24-41-44(39)38-21-13-14-23-40(38)49(41,36-17-9-7-10-18-36)37-19-11-8-12-20-37/h5-31H,1-2H2,3-4H3/b32-16+
• InChIKey: IOSRCAXCRHBESX-KPGMTVGESA-N
• XLogP: 10.18
• TPSA: 65.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.87
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(9,9-diphenylfluoren-4-yl)-6-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one?

The IUPAC name of 5-[4-[4-(9,9-diphenylfluoren-4-yl)-6-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one (CID 167485527) is 5-[4-[4-(9,9-diphenylfluoren-4-yl)-6-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one.

What is the SMILES notation for 5-[4-[4-(9,9-diphenylfluoren-4-yl)-6-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one?

The canonical SMILES for 5-[4-[4-(9,9-diphenylfluoren-4-yl)-6-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one is C=C/C=C(\C=C)c1nc(-c2ccc(-c3ccc4c(c3)n(C)c(=O)n4C)cc2)nc(-c2cccc3c2-c2ccccc2C3(c2ccccc2)c2ccccc2)n1.

What is the InChIKey of 5-[4-[4-(9,9-diphenylfluoren-4-yl)-6-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one?

The InChIKey is IOSRCAXCRHBESX-KPGMTVGESA-N. The full InChI is InChI=1S/C49H37N5O/c1-5-16-32(6-2)45-50-46(34-27-25-33(26-28-34)35-29-30-42-43(31-35)54(4)48(55)53(42)3)52-47(51-45)39-22-15-24-41-44(39)38-21-13-14-23-40(38)49(41,36-17-9-7-10-18-36)37-19-11-8-12-20-37/h5-31H,1-2H2,3-4H3/b32-16+.

What are the key properties of 5-[4-[4-(9,9-diphenylfluoren-4-yl)-6-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one?

5-[4-[4-(9,9-diphenylfluoren-4-yl)-6-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 711.87 g/mol, XLogP of 10.18, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-(9,9-diphenylfluoren-4-yl)-6-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 167485527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).