9-methyl-4-[8-(9-methylcarbazol-4-yl)-10-spiro[cyclopentane-1,9'-fluorene]-1'-ylanthracen-1-yl]carbazole

C57H42N2 — CID 155334824

About 9-methyl-4-[8-(9-methylcarbazol-4-yl)-10-spiro[cyclopentane-1,9'-fluorene]-1'-ylanthracen-1-yl]carbazole

9-methyl-4-[8-(9-methylcarbazol-4-yl)-10-spiro[cyclopentane-1,9'-fluorene]-1'-ylanthracen-1-yl]carbazole (PubChem CID 155334824) has the molecular formula C57H42N2 and a molecular weight of 754.98 g/mol. Its IUPAC name is 9-methyl-4-[8-(9-methylcarbazol-4-yl)-10-spiro[cyclopentane-1,9'-fluorene]-1'-ylanthracen-1-yl]carbazole.

Molecular Properties

• Compound Name: 9-methyl-4-[8-(9-methylcarbazol-4-yl)-10-spiro[cyclopentane-1,9'-fluorene]-1'-ylanthracen-1-yl]carbazole
• PubChem CID: 155334824
• Molecular Formula: C57H42N2
• Molecular Weight: 754.98 g/mol
• Exact Mass: 754.33
• IUPAC Name: 9-methyl-4-[8-(9-methylcarbazol-4-yl)-10-spiro[cyclopentane-1,9'-fluorene]-1'-ylanthracen-1-yl]carbazole
• SMILES: Cn1c2ccccc2c2c(-c3cccc4c(-c5cccc6c5C5(CCCC5)c5ccccc5-6)c5cccc(-c6cccc7c6c6ccccc6n7C)c5cc34)cccc21
• InChI: InChI=1S/C57H42N2/c1-58-49-28-7-4-17-43(49)54-38(23-14-30-51(54)58)35-19-11-21-40-46(35)34-47-36(39-24-15-31-52-55(39)44-18-5-8-29-50(44)59(52)2)20-12-22-41(47)53(40)45-26-13-25-42-37-16-3-6-27-48(37)57(56(42)45)32-9-10-33-57/h3-8,11-31,34H,9-10,32-33H2,1-2H3
• InChIKey: QKWISTQADRCRHU-UHFFFAOYSA-N
• XLogP: 15.12
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.98
LogP ≤ 5	15.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-methyl-4-[8-(9-methylcarbazol-4-yl)-10-spiro[cyclopentane-1,9'-fluorene]-1'-ylanthracen-1-yl]carbazole?

The IUPAC name of 9-methyl-4-[8-(9-methylcarbazol-4-yl)-10-spiro[cyclopentane-1,9'-fluorene]-1'-ylanthracen-1-yl]carbazole (CID 155334824) is 9-methyl-4-[8-(9-methylcarbazol-4-yl)-10-spiro[cyclopentane-1,9'-fluorene]-1'-ylanthracen-1-yl]carbazole.

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

The canonical SMILES for 9-methyl-4-[8-(9-methylcarbazol-4-yl)-10-spiro[cyclopentane-1,9'-fluorene]-1'-ylanthracen-1-yl]carbazole is Cn1c2ccccc2c2c(-c3cccc4c(-c5cccc6c5C5(CCCC5)c5ccccc5-6)c5cccc(-c6cccc7c6c6ccccc6n7C)c5cc34)cccc21.

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

The InChIKey is QKWISTQADRCRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H42N2/c1-58-49-28-7-4-17-43(49)54-38(23-14-30-51(54)58)35-19-11-21-40-46(35)34-47-36(39-24-15-31-52-55(39)44-18-5-8-29-50(44)59(52)2)20-12-22-41(47)53(40)45-26-13-25-42-37-16-3-6-27-48(37)57(56(42)45)32-9-10-33-57/h3-8,11-31,34H,9-10,32-33H2,1-2H3.

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

9-methyl-4-[8-(9-methylcarbazol-4-yl)-10-spiro[cyclopentane-1,9'-fluorene]-1'-ylanthracen-1-yl]carbazole has a molecular weight of 754.98 g/mol, XLogP of 15.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-methyl-4-[8-(9-methylcarbazol-4-yl)-10-spiro[cyclopentane-1,9'-fluorene]-1'-ylanthracen-1-yl]carbazole is sourced from PubChem (CID 155334824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).