6-[8-(2,3-dimethylbenzimidazol-5-yl)-10-(9,9-diphenylfluoren-4-yl)anthracen-1-yl]-1,2-dimethylbenzimidazole

C57H42N4 — CID 155333720

About 6-[8-(2,3-dimethylbenzimidazol-5-yl)-10-(9,9-diphenylfluoren-4-yl)anthracen-1-yl]-1,2-dimethylbenzimidazole

6-[8-(2,3-dimethylbenzimidazol-5-yl)-10-(9,9-diphenylfluoren-4-yl)anthracen-1-yl]-1,2-dimethylbenzimidazole (PubChem CID 155333720) has the molecular formula C57H42N4 and a molecular weight of 782.99 g/mol. Its IUPAC name is 6-[8-(2,3-dimethylbenzimidazol-5-yl)-10-(9,9-diphenylfluoren-4-yl)anthracen-1-yl]-1,2-dimethylbenzimidazole.

Molecular Properties

• Compound Name: 6-[8-(2,3-dimethylbenzimidazol-5-yl)-10-(9,9-diphenylfluoren-4-yl)anthracen-1-yl]-1,2-dimethylbenzimidazole
• PubChem CID: 155333720
• Molecular Formula: C57H42N4
• Molecular Weight: 782.99 g/mol
• Exact Mass: 782.34
• IUPAC Name: 6-[8-(2,3-dimethylbenzimidazol-5-yl)-10-(9,9-diphenylfluoren-4-yl)anthracen-1-yl]-1,2-dimethylbenzimidazole
• SMILES: Cc1nc2ccc(-c3cccc4c(-c5cccc6c5-c5ccccc5C6(c5ccccc5)c5ccccc5)c5cccc(-c6ccc7nc(C)n(C)c7c6)c5cc34)cc2n1C
• InChI: InChI=1S/C57H42N4/c1-35-58-51-30-28-37(32-53(51)60(35)3)41-21-13-23-43-47(41)34-48-42(38-29-31-52-54(33-38)61(4)36(2)59-52)22-14-24-44(48)55(43)46-25-15-27-50-56(46)45-20-11-12-26-49(45)57(50,39-16-7-5-8-17-39)40-18-9-6-10-19-40/h5-34H,1-4H3
• InChIKey: CVTAQRJRUNALAC-UHFFFAOYSA-N
• XLogP: 13.75
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.99
LogP ≤ 5	13.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[8-(2,3-dimethylbenzimidazol-5-yl)-10-(9,9-diphenylfluoren-4-yl)anthracen-1-yl]-1,2-dimethylbenzimidazole?

The IUPAC name of 6-[8-(2,3-dimethylbenzimidazol-5-yl)-10-(9,9-diphenylfluoren-4-yl)anthracen-1-yl]-1,2-dimethylbenzimidazole (CID 155333720) is 6-[8-(2,3-dimethylbenzimidazol-5-yl)-10-(9,9-diphenylfluoren-4-yl)anthracen-1-yl]-1,2-dimethylbenzimidazole.

What is the SMILES notation for 6-[8-(2,3-dimethylbenzimidazol-5-yl)-10-(9,9-diphenylfluoren-4-yl)anthracen-1-yl]-1,2-dimethylbenzimidazole?

The canonical SMILES for 6-[8-(2,3-dimethylbenzimidazol-5-yl)-10-(9,9-diphenylfluoren-4-yl)anthracen-1-yl]-1,2-dimethylbenzimidazole is Cc1nc2ccc(-c3cccc4c(-c5cccc6c5-c5ccccc5C6(c5ccccc5)c5ccccc5)c5cccc(-c6ccc7nc(C)n(C)c7c6)c5cc34)cc2n1C.

What is the InChIKey of 6-[8-(2,3-dimethylbenzimidazol-5-yl)-10-(9,9-diphenylfluoren-4-yl)anthracen-1-yl]-1,2-dimethylbenzimidazole?

The InChIKey is CVTAQRJRUNALAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H42N4/c1-35-58-51-30-28-37(32-53(51)60(35)3)41-21-13-23-43-47(41)34-48-42(38-29-31-52-54(33-38)61(4)36(2)59-52)22-14-24-44(48)55(43)46-25-15-27-50-56(46)45-20-11-12-26-49(45)57(50,39-16-7-5-8-17-39)40-18-9-6-10-19-40/h5-34H,1-4H3.

What are the key properties of 6-[8-(2,3-dimethylbenzimidazol-5-yl)-10-(9,9-diphenylfluoren-4-yl)anthracen-1-yl]-1,2-dimethylbenzimidazole?

6-[8-(2,3-dimethylbenzimidazol-5-yl)-10-(9,9-diphenylfluoren-4-yl)anthracen-1-yl]-1,2-dimethylbenzimidazole has a molecular weight of 782.99 g/mol, XLogP of 13.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[8-(2,3-dimethylbenzimidazol-5-yl)-10-(9,9-diphenylfluoren-4-yl)anthracen-1-yl]-1,2-dimethylbenzimidazole is sourced from PubChem (CID 155333720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).