4-[5-(9,9-diphenylfluoren-2-yl)-6-methyl-7-[(1E)-1-(9-methylcarbazol-4-yl)buta-1,3-dienyl]naphthalen-1-yl]-9-methylcarbazole

C66H48N2 — CID 155333377

About 4-[5-(9,9-diphenylfluoren-2-yl)-6-methyl-7-[(1E)-1-(9-methylcarbazol-4-yl)buta-1,3-dienyl]naphthalen-1-yl]-9-methylcarbazole

4-[5-(9,9-diphenylfluoren-2-yl)-6-methyl-7-[(1E)-1-(9-methylcarbazol-4-yl)buta-1,3-dienyl]naphthalen-1-yl]-9-methylcarbazole (PubChem CID 155333377) has the molecular formula C66H48N2 and a molecular weight of 869.12 g/mol. Its IUPAC name is 4-[5-(9,9-diphenylfluoren-2-yl)-6-methyl-7-[(1E)-1-(9-methylcarbazol-4-yl)buta-1,3-dienyl]naphthalen-1-yl]-9-methylcarbazole.

Molecular Properties

• Compound Name: 4-[5-(9,9-diphenylfluoren-2-yl)-6-methyl-7-[(1E)-1-(9-methylcarbazol-4-yl)buta-1,3-dienyl]naphthalen-1-yl]-9-methylcarbazole
• PubChem CID: 155333377
• Molecular Formula: C66H48N2
• Molecular Weight: 869.12 g/mol
• Exact Mass: 868.38
• IUPAC Name: 4-[5-(9,9-diphenylfluoren-2-yl)-6-methyl-7-[(1E)-1-(9-methylcarbazol-4-yl)buta-1,3-dienyl]naphthalen-1-yl]-9-methylcarbazole
• SMILES: C=C/C=C(\c1cc2c(-c3cccc4c3c3ccccc3n4C)cccc2c(-c2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2ccccc2-3)c1C)c1cccc2c1c1ccccc1n2C
• InChI: InChI=1S/C66H48N2/c1-5-21-46(50-31-19-36-61-64(50)53-27-13-16-34-59(53)67(61)3)55-41-56-47(51-32-20-37-62-65(51)54-28-14-17-35-60(54)68(62)4)29-18-30-52(56)63(42(55)2)43-38-39-49-48-26-12-15-33-57(48)66(58(49)40-43,44-22-8-6-9-23-44)45-24-10-7-11-25-45/h5-41H,1H2,2-4H3/b46-21-
• InChIKey: ZMJNGGPSOVXWOO-RHGCBHBOSA-N
• XLogP: 16.75
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.12
LogP ≤ 5	16.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-(9,9-diphenylfluoren-2-yl)-6-methyl-7-[(1E)-1-(9-methylcarbazol-4-yl)buta-1,3-dienyl]naphthalen-1-yl]-9-methylcarbazole?

The IUPAC name of 4-[5-(9,9-diphenylfluoren-2-yl)-6-methyl-7-[(1E)-1-(9-methylcarbazol-4-yl)buta-1,3-dienyl]naphthalen-1-yl]-9-methylcarbazole (CID 155333377) is 4-[5-(9,9-diphenylfluoren-2-yl)-6-methyl-7-[(1E)-1-(9-methylcarbazol-4-yl)buta-1,3-dienyl]naphthalen-1-yl]-9-methylcarbazole.

What is the SMILES notation for 4-[5-(9,9-diphenylfluoren-2-yl)-6-methyl-7-[(1E)-1-(9-methylcarbazol-4-yl)buta-1,3-dienyl]naphthalen-1-yl]-9-methylcarbazole?

The canonical SMILES for 4-[5-(9,9-diphenylfluoren-2-yl)-6-methyl-7-[(1E)-1-(9-methylcarbazol-4-yl)buta-1,3-dienyl]naphthalen-1-yl]-9-methylcarbazole is C=C/C=C(\c1cc2c(-c3cccc4c3c3ccccc3n4C)cccc2c(-c2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2ccccc2-3)c1C)c1cccc2c1c1ccccc1n2C.

What is the InChIKey of 4-[5-(9,9-diphenylfluoren-2-yl)-6-methyl-7-[(1E)-1-(9-methylcarbazol-4-yl)buta-1,3-dienyl]naphthalen-1-yl]-9-methylcarbazole?

The InChIKey is ZMJNGGPSOVXWOO-RHGCBHBOSA-N. The full InChI is InChI=1S/C66H48N2/c1-5-21-46(50-31-19-36-61-64(50)53-27-13-16-34-59(53)67(61)3)55-41-56-47(51-32-20-37-62-65(51)54-28-14-17-35-60(54)68(62)4)29-18-30-52(56)63(42(55)2)43-38-39-49-48-26-12-15-33-57(48)66(58(49)40-43,44-22-8-6-9-23-44)45-24-10-7-11-25-45/h5-41H,1H2,2-4H3/b46-21-.

What are the key properties of 4-[5-(9,9-diphenylfluoren-2-yl)-6-methyl-7-[(1E)-1-(9-methylcarbazol-4-yl)buta-1,3-dienyl]naphthalen-1-yl]-9-methylcarbazole?

4-[5-(9,9-diphenylfluoren-2-yl)-6-methyl-7-[(1E)-1-(9-methylcarbazol-4-yl)buta-1,3-dienyl]naphthalen-1-yl]-9-methylcarbazole has a molecular weight of 869.12 g/mol, XLogP of 16.75, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(9,9-diphenylfluoren-2-yl)-6-methyl-7-[(1E)-1-(9-methylcarbazol-4-yl)buta-1,3-dienyl]naphthalen-1-yl]-9-methylcarbazole is sourced from PubChem (CID 155333377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).