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

C47H38N4 — CID 155334720

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

6-[8-(2,3-dimethylbenzimidazol-5-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-1-yl]-1,2-dimethylbenzimidazole (PubChem CID 155334720) has the molecular formula C47H38N4 and a molecular weight of 658.85 g/mol. Its IUPAC name is 6-[8-(2,3-dimethylbenzimidazol-5-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-1-yl]-1,2-dimethylbenzimidazole.

Molecular Properties

• Compound Name: 6-[8-(2,3-dimethylbenzimidazol-5-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-1-yl]-1,2-dimethylbenzimidazole
• PubChem CID: 155334720
• Molecular Formula: C47H38N4
• Molecular Weight: 658.85 g/mol
• Exact Mass: 658.31
• IUPAC Name: 6-[8-(2,3-dimethylbenzimidazol-5-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-1-yl]-1,2-dimethylbenzimidazole
• SMILES: Cc1nc2ccc(-c3cccc4c(-c5ccc6c(c5)-c5ccccc5C6(C)C)c5cccc(-c6ccc7nc(C)n(C)c7c6)c5cc34)cc2n1C
• InChI: InChI=1S/C47H38N4/c1-27-48-42-21-18-29(24-44(42)50(27)5)32-12-9-14-35-37(32)26-38-33(30-19-22-43-45(25-30)51(6)28(2)49-43)13-10-15-36(38)46(35)31-17-20-41-39(23-31)34-11-7-8-16-40(34)47(41,3)4/h7-26H,1-6H3
• InChIKey: XTWSXCVINBUWNT-UHFFFAOYSA-N
• XLogP: 11.69
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.85
LogP ≤ 5	11.69
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-dimethylfluoren-3-yl)anthracen-1-yl]-1,2-dimethylbenzimidazole?

The IUPAC name of 6-[8-(2,3-dimethylbenzimidazol-5-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-1-yl]-1,2-dimethylbenzimidazole (CID 155334720) is 6-[8-(2,3-dimethylbenzimidazol-5-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-1-yl]-1,2-dimethylbenzimidazole.

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

The canonical SMILES for 6-[8-(2,3-dimethylbenzimidazol-5-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-1-yl]-1,2-dimethylbenzimidazole is Cc1nc2ccc(-c3cccc4c(-c5ccc6c(c5)-c5ccccc5C6(C)C)c5cccc(-c6ccc7nc(C)n(C)c7c6)c5cc34)cc2n1C.

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

The InChIKey is XTWSXCVINBUWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H38N4/c1-27-48-42-21-18-29(24-44(42)50(27)5)32-12-9-14-35-37(32)26-38-33(30-19-22-43-45(25-30)51(6)28(2)49-43)13-10-15-36(38)46(35)31-17-20-41-39(23-31)34-11-7-8-16-40(34)47(41,3)4/h7-26H,1-6H3.

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

6-[8-(2,3-dimethylbenzimidazol-5-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-1-yl]-1,2-dimethylbenzimidazole has a molecular weight of 658.85 g/mol, XLogP of 11.69, 3 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-dimethylfluoren-3-yl)anthracen-1-yl]-1,2-dimethylbenzimidazole is sourced from PubChem (CID 155334720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).