2-[[8'-[4,5-bis(2-methylbenzimidazol-1-yl)anthracen-9-yl]spiro[cyclopentane-1,9'-fluorene]-3'-yl]methyl]-6-[8-(2,3-dimethylbenzimidazol-5-yl)-10-spiro[cyclopentane-1,9'-fluorene]-1'-ylanthracen-1-yl]-1-methylbenzimidazole

C96H74N8 — CID 155333070

About 2-[[8'-[4,5-bis(2-methylbenzimidazol-1-yl)anthracen-9-yl]spiro[cyclopentane-1,9'-fluorene]-3'-yl]methyl]-6-[8-(2,3-dimethylbenzimidazol-5-yl)-10-spiro[cyclopentane-1,9'-fluorene]-1'-ylanthracen-1-yl]-1-methylbenzimidazole

2-[[8'-[4,5-bis(2-methylbenzimidazol-1-yl)anthracen-9-yl]spiro[cyclopentane-1,9'-fluorene]-3'-yl]methyl]-6-[8-(2,3-dimethylbenzimidazol-5-yl)-10-spiro[cyclopentane-1,9'-fluorene]-1'-ylanthracen-1-yl]-1-methylbenzimidazole (PubChem CID 155333070) has the molecular formula C96H74N8 and a molecular weight of 1339.70 g/mol. Its IUPAC name is 2-[[8'-[4,5-bis(2-methylbenzimidazol-1-yl)anthracen-9-yl]spiro[cyclopentane-1,9'-fluorene]-3'-yl]methyl]-6-[8-(2,3-dimethylbenzimidazol-5-yl)-10-spiro[cyclopentane-1,9'-fluorene]-1'-ylanthracen-1-yl]-1-methylbenzimidazole.

Molecular Properties

• Compound Name: 2-[[8'-[4,5-bis(2-methylbenzimidazol-1-yl)anthracen-9-yl]spiro[cyclopentane-1,9'-fluorene]-3'-yl]methyl]-6-[8-(2,3-dimethylbenzimidazol-5-yl)-10-spiro[cyclopentane-1,9'-fluorene]-1'-ylanthracen-1-yl]-1-methylbenzimidazole
• PubChem CID: 155333070
• Molecular Formula: C96H74N8
• Molecular Weight: 1339.70 g/mol
• Exact Mass: 1338.60
• IUPAC Name: 2-[[8'-[4,5-bis(2-methylbenzimidazol-1-yl)anthracen-9-yl]spiro[cyclopentane-1,9'-fluorene]-3'-yl]methyl]-6-[8-(2,3-dimethylbenzimidazol-5-yl)-10-spiro[cyclopentane-1,9'-fluorene]-1'-ylanthracen-1-yl]-1-methylbenzimidazole
• SMILES: Cc1nc2ccc(-c3cccc4c(-c5cccc6c5C5(CCCC5)c5ccccc5-6)c5cccc(-c6ccc7nc(Cc8ccc9c(c8)-c8cccc(-c%10c%11cccc(-n%12c(C)nc%13ccccc%13%12)c%11cc%11c(-n%12c(C)nc%13ccccc%13%12)cccc%10%11)c8C98CCCC8)n(C)c7c6)c5cc34)cc2n1C
• InChI: InChI=1S/C96H74N8/c1-56-97-82-44-41-60(52-88(82)101(56)4)62-23-16-25-65-73(62)54-74-63(24-17-26-66(74)91(65)71-31-18-29-69-64-22-6-7-33-78(64)95(93(69)71)46-12-13-47-95)61-42-45-83-89(53-61)102(5)90(100-83)51-59-40-43-79-75(50-59)70-30-19-32-72(94(70)96(79)48-14-15-49-96)92-67-27-20-38-84(103-57(2)98-80-34-8-10-36-86(80)103)76(67)55-77-68(92)28-21-39-85(77)104-58(3)99-81-35-9-11-37-87(81)104/h6-11,16-45,50,52-55H,12-15,46-49,51H2,1-5H3
• InChIKey: COFNJUOVSFENGQ-UHFFFAOYSA-N
• XLogP: 23.62
• TPSA: 71.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1339.70
LogP ≤ 5	23.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[8'-[4,5-bis(2-methylbenzimidazol-1-yl)anthracen-9-yl]spiro[cyclopentane-1,9'-fluorene]-3'-yl]methyl]-6-[8-(2,3-dimethylbenzimidazol-5-yl)-10-spiro[cyclopentane-1,9'-fluorene]-1'-ylanthracen-1-yl]-1-methylbenzimidazole?

The IUPAC name of 2-[[8'-[4,5-bis(2-methylbenzimidazol-1-yl)anthracen-9-yl]spiro[cyclopentane-1,9'-fluorene]-3'-yl]methyl]-6-[8-(2,3-dimethylbenzimidazol-5-yl)-10-spiro[cyclopentane-1,9'-fluorene]-1'-ylanthracen-1-yl]-1-methylbenzimidazole (CID 155333070) is 2-[[8'-[4,5-bis(2-methylbenzimidazol-1-yl)anthracen-9-yl]spiro[cyclopentane-1,9'-fluorene]-3'-yl]methyl]-6-[8-(2,3-dimethylbenzimidazol-5-yl)-10-spiro[cyclopentane-1,9'-fluorene]-1'-ylanthracen-1-yl]-1-methylbenzimidazole.

What is the SMILES notation for 2-[[8'-[4,5-bis(2-methylbenzimidazol-1-yl)anthracen-9-yl]spiro[cyclopentane-1,9'-fluorene]-3'-yl]methyl]-6-[8-(2,3-dimethylbenzimidazol-5-yl)-10-spiro[cyclopentane-1,9'-fluorene]-1'-ylanthracen-1-yl]-1-methylbenzimidazole?

The canonical SMILES for 2-[[8'-[4,5-bis(2-methylbenzimidazol-1-yl)anthracen-9-yl]spiro[cyclopentane-1,9'-fluorene]-3'-yl]methyl]-6-[8-(2,3-dimethylbenzimidazol-5-yl)-10-spiro[cyclopentane-1,9'-fluorene]-1'-ylanthracen-1-yl]-1-methylbenzimidazole is Cc1nc2ccc(-c3cccc4c(-c5cccc6c5C5(CCCC5)c5ccccc5-6)c5cccc(-c6ccc7nc(Cc8ccc9c(c8)-c8cccc(-c%10c%11cccc(-n%12c(C)nc%13ccccc%13%12)c%11cc%11c(-n%12c(C)nc%13ccccc%13%12)cccc%10%11)c8C98CCCC8)n(C)c7c6)c5cc34)cc2n1C.

What is the InChIKey of 2-[[8'-[4,5-bis(2-methylbenzimidazol-1-yl)anthracen-9-yl]spiro[cyclopentane-1,9'-fluorene]-3'-yl]methyl]-6-[8-(2,3-dimethylbenzimidazol-5-yl)-10-spiro[cyclopentane-1,9'-fluorene]-1'-ylanthracen-1-yl]-1-methylbenzimidazole?

The InChIKey is COFNJUOVSFENGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H74N8/c1-56-97-82-44-41-60(52-88(82)101(56)4)62-23-16-25-65-73(62)54-74-63(24-17-26-66(74)91(65)71-31-18-29-69-64-22-6-7-33-78(64)95(93(69)71)46-12-13-47-95)61-42-45-83-89(53-61)102(5)90(100-83)51-59-40-43-79-75(50-59)70-30-19-32-72(94(70)96(79)48-14-15-49-96)92-67-27-20-38-84(103-57(2)98-80-34-8-10-36-86(80)103)76(67)55-77-68(92)28-21-39-85(77)104-58(3)99-81-35-9-11-37-87(81)104/h6-11,16-45,50,52-55H,12-15,46-49,51H2,1-5H3.

What are the key properties of 2-[[8'-[4,5-bis(2-methylbenzimidazol-1-yl)anthracen-9-yl]spiro[cyclopentane-1,9'-fluorene]-3'-yl]methyl]-6-[8-(2,3-dimethylbenzimidazol-5-yl)-10-spiro[cyclopentane-1,9'-fluorene]-1'-ylanthracen-1-yl]-1-methylbenzimidazole?

2-[[8'-[4,5-bis(2-methylbenzimidazol-1-yl)anthracen-9-yl]spiro[cyclopentane-1,9'-fluorene]-3'-yl]methyl]-6-[8-(2,3-dimethylbenzimidazol-5-yl)-10-spiro[cyclopentane-1,9'-fluorene]-1'-ylanthracen-1-yl]-1-methylbenzimidazole has a molecular weight of 1339.70 g/mol, XLogP of 23.62, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[8'-[4,5-bis(2-methylbenzimidazol-1-yl)anthracen-9-yl]spiro[cyclopentane-1,9'-fluorene]-3'-yl]methyl]-6-[8-(2,3-dimethylbenzimidazol-5-yl)-10-spiro[cyclopentane-1,9'-fluorene]-1'-ylanthracen-1-yl]-1-methylbenzimidazole is sourced from PubChem (CID 155333070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).