2-methyl-1-[8-(2-methylbenzimidazol-1-yl)-10-spiro[cyclopentane-1,9'-fluorene]-4'-ylanthracen-1-yl]benzimidazole

C47H36N4 — CID 155334100

About 2-methyl-1-[8-(2-methylbenzimidazol-1-yl)-10-spiro[cyclopentane-1,9'-fluorene]-4'-ylanthracen-1-yl]benzimidazole

2-methyl-1-[8-(2-methylbenzimidazol-1-yl)-10-spiro[cyclopentane-1,9'-fluorene]-4'-ylanthracen-1-yl]benzimidazole (PubChem CID 155334100) has the molecular formula C47H36N4 and a molecular weight of 656.83 g/mol. Its IUPAC name is 2-methyl-1-[8-(2-methylbenzimidazol-1-yl)-10-spiro[cyclopentane-1,9'-fluorene]-4'-ylanthracen-1-yl]benzimidazole.

Molecular Properties

• Compound Name: 2-methyl-1-[8-(2-methylbenzimidazol-1-yl)-10-spiro[cyclopentane-1,9'-fluorene]-4'-ylanthracen-1-yl]benzimidazole
• PubChem CID: 155334100
• Molecular Formula: C47H36N4
• Molecular Weight: 656.83 g/mol
• Exact Mass: 656.29
• IUPAC Name: 2-methyl-1-[8-(2-methylbenzimidazol-1-yl)-10-spiro[cyclopentane-1,9'-fluorene]-4'-ylanthracen-1-yl]benzimidazole
• SMILES: Cc1nc2ccccc2n1-c1cccc2c(-c3cccc4c3-c3ccccc3C43CCCC3)c3cccc(-n4c(C)nc5ccccc54)c3cc12
• InChI: InChI=1S/C47H36N4/c1-29-48-39-20-5-7-22-43(39)50(29)41-24-12-15-31-35(41)28-36-32(16-13-25-42(36)51-30(2)49-40-21-6-8-23-44(40)51)45(31)34-17-11-19-38-46(34)33-14-3-4-18-37(33)47(38)26-9-10-27-47/h3-8,11-25,28H,9-10,26-27H2,1-2H3
• InChIKey: JVTIEENZNNLVTA-UHFFFAOYSA-N
• XLogP: 11.80
• 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	656.83
LogP ≤ 5	11.80
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 2-methyl-1-[8-(2-methylbenzimidazol-1-yl)-10-spiro[cyclopentane-1,9'-fluorene]-4'-ylanthracen-1-yl]benzimidazole?

The IUPAC name of 2-methyl-1-[8-(2-methylbenzimidazol-1-yl)-10-spiro[cyclopentane-1,9'-fluorene]-4'-ylanthracen-1-yl]benzimidazole (CID 155334100) is 2-methyl-1-[8-(2-methylbenzimidazol-1-yl)-10-spiro[cyclopentane-1,9'-fluorene]-4'-ylanthracen-1-yl]benzimidazole.

What is the SMILES notation for 2-methyl-1-[8-(2-methylbenzimidazol-1-yl)-10-spiro[cyclopentane-1,9'-fluorene]-4'-ylanthracen-1-yl]benzimidazole?

The canonical SMILES for 2-methyl-1-[8-(2-methylbenzimidazol-1-yl)-10-spiro[cyclopentane-1,9'-fluorene]-4'-ylanthracen-1-yl]benzimidazole is Cc1nc2ccccc2n1-c1cccc2c(-c3cccc4c3-c3ccccc3C43CCCC3)c3cccc(-n4c(C)nc5ccccc54)c3cc12.

What is the InChIKey of 2-methyl-1-[8-(2-methylbenzimidazol-1-yl)-10-spiro[cyclopentane-1,9'-fluorene]-4'-ylanthracen-1-yl]benzimidazole?

The InChIKey is JVTIEENZNNLVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H36N4/c1-29-48-39-20-5-7-22-43(39)50(29)41-24-12-15-31-35(41)28-36-32(16-13-25-42(36)51-30(2)49-40-21-6-8-23-44(40)51)45(31)34-17-11-19-38-46(34)33-14-3-4-18-37(33)47(38)26-9-10-27-47/h3-8,11-25,28H,9-10,26-27H2,1-2H3.

What are the key properties of 2-methyl-1-[8-(2-methylbenzimidazol-1-yl)-10-spiro[cyclopentane-1,9'-fluorene]-4'-ylanthracen-1-yl]benzimidazole?

2-methyl-1-[8-(2-methylbenzimidazol-1-yl)-10-spiro[cyclopentane-1,9'-fluorene]-4'-ylanthracen-1-yl]benzimidazole has a molecular weight of 656.83 g/mol, XLogP of 11.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[8-(2-methylbenzimidazol-1-yl)-10-spiro[cyclopentane-1,9'-fluorene]-4'-ylanthracen-1-yl]benzimidazole is sourced from PubChem (CID 155334100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).