9-methyl-2-[8-(9-methylcarbazol-2-yl)-10-spiro[benzo[a]fluorene-11,9'-fluorene]-4'-ylanthracen-1-yl]carbazole

C69H44N2 — CID 155333547

About 9-methyl-2-[8-(9-methylcarbazol-2-yl)-10-spiro[benzo[a]fluorene-11,9'-fluorene]-4'-ylanthracen-1-yl]carbazole

9-methyl-2-[8-(9-methylcarbazol-2-yl)-10-spiro[benzo[a]fluorene-11,9'-fluorene]-4'-ylanthracen-1-yl]carbazole (PubChem CID 155333547) has the molecular formula C69H44N2 and a molecular weight of 901.12 g/mol. Its IUPAC name is 9-methyl-2-[8-(9-methylcarbazol-2-yl)-10-spiro[benzo[a]fluorene-11,9'-fluorene]-4'-ylanthracen-1-yl]carbazole.

Molecular Properties

• Compound Name: 9-methyl-2-[8-(9-methylcarbazol-2-yl)-10-spiro[benzo[a]fluorene-11,9'-fluorene]-4'-ylanthracen-1-yl]carbazole
• PubChem CID: 155333547
• Molecular Formula: C69H44N2
• Molecular Weight: 901.12 g/mol
• Exact Mass: 900.35
• IUPAC Name: 9-methyl-2-[8-(9-methylcarbazol-2-yl)-10-spiro[benzo[a]fluorene-11,9'-fluorene]-4'-ylanthracen-1-yl]carbazole
• SMILES: Cn1c2ccccc2c2ccc(-c3cccc4c(-c5cccc6c5-c5ccccc5C65c6ccccc6-c6ccc7ccccc7c65)c5cccc(-c6ccc7c8ccccc8n(C)c7c6)c5cc34)cc21
• InChI: InChI=1S/C69H44N2/c1-70-62-30-11-7-19-48(62)50-35-33-42(38-64(50)70)44-22-13-24-52-57(44)40-58-45(43-34-36-51-49-20-8-12-31-63(49)71(2)65(51)39-43)23-14-25-53(58)66(52)56-26-15-29-61-67(56)55-21-6-10-28-60(55)69(61)59-27-9-5-18-47(59)54-37-32-41-16-3-4-17-46(41)68(54)69/h3-40H,1-2H3
• InChIKey: ZEHHYTNGFUOSCG-UHFFFAOYSA-N
• XLogP: 17.78
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.12
LogP ≤ 5	17.78
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-2-[8-(9-methylcarbazol-2-yl)-10-spiro[benzo[a]fluorene-11,9'-fluorene]-4'-ylanthracen-1-yl]carbazole?

The IUPAC name of 9-methyl-2-[8-(9-methylcarbazol-2-yl)-10-spiro[benzo[a]fluorene-11,9'-fluorene]-4'-ylanthracen-1-yl]carbazole (CID 155333547) is 9-methyl-2-[8-(9-methylcarbazol-2-yl)-10-spiro[benzo[a]fluorene-11,9'-fluorene]-4'-ylanthracen-1-yl]carbazole.

What is the SMILES notation for 9-methyl-2-[8-(9-methylcarbazol-2-yl)-10-spiro[benzo[a]fluorene-11,9'-fluorene]-4'-ylanthracen-1-yl]carbazole?

The canonical SMILES for 9-methyl-2-[8-(9-methylcarbazol-2-yl)-10-spiro[benzo[a]fluorene-11,9'-fluorene]-4'-ylanthracen-1-yl]carbazole is Cn1c2ccccc2c2ccc(-c3cccc4c(-c5cccc6c5-c5ccccc5C65c6ccccc6-c6ccc7ccccc7c65)c5cccc(-c6ccc7c8ccccc8n(C)c7c6)c5cc34)cc21.

What is the InChIKey of 9-methyl-2-[8-(9-methylcarbazol-2-yl)-10-spiro[benzo[a]fluorene-11,9'-fluorene]-4'-ylanthracen-1-yl]carbazole?

The InChIKey is ZEHHYTNGFUOSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H44N2/c1-70-62-30-11-7-19-48(62)50-35-33-42(38-64(50)70)44-22-13-24-52-57(44)40-58-45(43-34-36-51-49-20-8-12-31-63(49)71(2)65(51)39-43)23-14-25-53(58)66(52)56-26-15-29-61-67(56)55-21-6-10-28-60(55)69(61)59-27-9-5-18-47(59)54-37-32-41-16-3-4-17-46(41)68(54)69/h3-40H,1-2H3.

What are the key properties of 9-methyl-2-[8-(9-methylcarbazol-2-yl)-10-spiro[benzo[a]fluorene-11,9'-fluorene]-4'-ylanthracen-1-yl]carbazole?

9-methyl-2-[8-(9-methylcarbazol-2-yl)-10-spiro[benzo[a]fluorene-11,9'-fluorene]-4'-ylanthracen-1-yl]carbazole has a molecular weight of 901.12 g/mol, XLogP of 17.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-methyl-2-[8-(9-methylcarbazol-2-yl)-10-spiro[benzo[a]fluorene-11,9'-fluorene]-4'-ylanthracen-1-yl]carbazole is sourced from PubChem (CID 155333547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).