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

C57H40N4 — CID 155335122

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

6-[8-(2,3-dimethylbenzimidazol-5-yl)-10-(9,9'-spirobi[fluorene]-4'-yl)anthracen-1-yl]-1,2-dimethylbenzimidazole (PubChem CID 155335122) has the molecular formula C57H40N4 and a molecular weight of 780.97 g/mol. Its IUPAC name is 6-[8-(2,3-dimethylbenzimidazol-5-yl)-10-(9,9'-spirobi[fluorene]-4'-yl)anthracen-1-yl]-1,2-dimethylbenzimidazole.

Molecular Properties

• Compound Name: 6-[8-(2,3-dimethylbenzimidazol-5-yl)-10-(9,9'-spirobi[fluorene]-4'-yl)anthracen-1-yl]-1,2-dimethylbenzimidazole
• PubChem CID: 155335122
• Molecular Formula: C57H40N4
• Molecular Weight: 780.97 g/mol
• Exact Mass: 780.33
• IUPAC Name: 6-[8-(2,3-dimethylbenzimidazol-5-yl)-10-(9,9'-spirobi[fluorene]-4'-yl)anthracen-1-yl]-1,2-dimethylbenzimidazole
• SMILES: Cc1nc2ccc(-c3cccc4c(-c5cccc6c5-c5ccccc5C65c6ccccc6-c6ccccc65)c5cccc(-c6ccc7nc(C)n(C)c7c6)c5cc34)cc2n1C
• InChI: InChI=1S/C57H40N4/c1-33-58-51-28-26-35(30-53(51)60(33)3)37-17-11-19-41-45(37)32-46-38(36-27-29-52-54(31-36)61(4)34(2)59-52)18-12-20-42(46)55(41)44-21-13-25-50-56(44)43-16-7-10-24-49(43)57(50)47-22-8-5-14-39(47)40-15-6-9-23-48(40)57/h5-32H,1-4H3
• InChIKey: JHTBDIJTRZMJLE-UHFFFAOYSA-N
• XLogP: 13.73
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.97
LogP ≤ 5	13.73
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'-spirobi[fluorene]-4'-yl)anthracen-1-yl]-1,2-dimethylbenzimidazole?

The IUPAC name of 6-[8-(2,3-dimethylbenzimidazol-5-yl)-10-(9,9'-spirobi[fluorene]-4'-yl)anthracen-1-yl]-1,2-dimethylbenzimidazole (CID 155335122) is 6-[8-(2,3-dimethylbenzimidazol-5-yl)-10-(9,9'-spirobi[fluorene]-4'-yl)anthracen-1-yl]-1,2-dimethylbenzimidazole.

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

The canonical SMILES for 6-[8-(2,3-dimethylbenzimidazol-5-yl)-10-(9,9'-spirobi[fluorene]-4'-yl)anthracen-1-yl]-1,2-dimethylbenzimidazole is Cc1nc2ccc(-c3cccc4c(-c5cccc6c5-c5ccccc5C65c6ccccc6-c6ccccc65)c5cccc(-c6ccc7nc(C)n(C)c7c6)c5cc34)cc2n1C.

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

The InChIKey is JHTBDIJTRZMJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H40N4/c1-33-58-51-28-26-35(30-53(51)60(33)3)37-17-11-19-41-45(37)32-46-38(36-27-29-52-54(31-36)61(4)34(2)59-52)18-12-20-42(46)55(41)44-21-13-25-50-56(44)43-16-7-10-24-49(43)57(50)47-22-8-5-14-39(47)40-15-6-9-23-48(40)57/h5-32H,1-4H3.

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

6-[8-(2,3-dimethylbenzimidazol-5-yl)-10-(9,9'-spirobi[fluorene]-4'-yl)anthracen-1-yl]-1,2-dimethylbenzimidazole has a molecular weight of 780.97 g/mol, XLogP of 13.73, 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'-spirobi[fluorene]-4'-yl)anthracen-1-yl]-1,2-dimethylbenzimidazole is sourced from PubChem (CID 155335122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).