9,9-dimethyl-7-(9-phenylcarbazol-3-yl)-N-[(1E,3E)-4-phenylhexa-1,3,5-trienyl]-N-(4-phenylphenyl)fluoren-2-amine

C57H44N2 — CID 58569569

About 9,9-dimethyl-7-(9-phenylcarbazol-3-yl)-N-[(1E,3E)-4-phenylhexa-1,3,5-trienyl]-N-(4-phenylphenyl)fluoren-2-amine

9,9-dimethyl-7-(9-phenylcarbazol-3-yl)-N-[(1E,3E)-4-phenylhexa-1,3,5-trienyl]-N-(4-phenylphenyl)fluoren-2-amine (PubChem CID 58569569) has the molecular formula C57H44N2 and a molecular weight of 756.99 g/mol. Its IUPAC name is 9,9-dimethyl-7-(9-phenylcarbazol-3-yl)-N-[(1E,3E)-4-phenylhexa-1,3,5-trienyl]-N-(4-phenylphenyl)fluoren-2-amine.

Molecular Properties

• Compound Name: 9,9-dimethyl-7-(9-phenylcarbazol-3-yl)-N-[(1E,3E)-4-phenylhexa-1,3,5-trienyl]-N-(4-phenylphenyl)fluoren-2-amine
• PubChem CID: 58569569
• Molecular Formula: C57H44N2
• Molecular Weight: 756.99 g/mol
• Exact Mass: 756.35
• IUPAC Name: 9,9-dimethyl-7-(9-phenylcarbazol-3-yl)-N-[(1E,3E)-4-phenylhexa-1,3,5-trienyl]-N-(4-phenylphenyl)fluoren-2-amine
• SMILES: C=C/C(=C\C=C\N(c1ccc(-c2ccccc2)cc1)c1ccc2c(c1)C(C)(C)c1cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc1-2)c1ccccc1
• InChI: InChI=1S/C57H44N2/c1-4-40(41-17-8-5-9-18-41)21-16-36-58(46-30-26-43(27-31-46)42-19-10-6-11-20-42)48-32-34-50-49-33-28-45(38-53(49)57(2,3)54(50)39-48)44-29-35-56-52(37-44)51-24-14-15-25-55(51)59(56)47-22-12-7-13-23-47/h4-39H,1H2,2-3H3/b36-16+,40-21+
• InChIKey: IROYHQHXLRETKY-XNFPCRRPSA-N
• XLogP: 15.35
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.99
LogP ≤ 5	15.35
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 9,9-dimethyl-7-(9-phenylcarbazol-3-yl)-N-[(1E,3E)-4-phenylhexa-1,3,5-trienyl]-N-(4-phenylphenyl)fluoren-2-amine?

The IUPAC name of 9,9-dimethyl-7-(9-phenylcarbazol-3-yl)-N-[(1E,3E)-4-phenylhexa-1,3,5-trienyl]-N-(4-phenylphenyl)fluoren-2-amine (CID 58569569) is 9,9-dimethyl-7-(9-phenylcarbazol-3-yl)-N-[(1E,3E)-4-phenylhexa-1,3,5-trienyl]-N-(4-phenylphenyl)fluoren-2-amine.

What is the SMILES notation for 9,9-dimethyl-7-(9-phenylcarbazol-3-yl)-N-[(1E,3E)-4-phenylhexa-1,3,5-trienyl]-N-(4-phenylphenyl)fluoren-2-amine?

The canonical SMILES for 9,9-dimethyl-7-(9-phenylcarbazol-3-yl)-N-[(1E,3E)-4-phenylhexa-1,3,5-trienyl]-N-(4-phenylphenyl)fluoren-2-amine is C=C/C(=C\C=C\N(c1ccc(-c2ccccc2)cc1)c1ccc2c(c1)C(C)(C)c1cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc1-2)c1ccccc1.

What is the InChIKey of 9,9-dimethyl-7-(9-phenylcarbazol-3-yl)-N-[(1E,3E)-4-phenylhexa-1,3,5-trienyl]-N-(4-phenylphenyl)fluoren-2-amine?

The InChIKey is IROYHQHXLRETKY-XNFPCRRPSA-N. The full InChI is InChI=1S/C57H44N2/c1-4-40(41-17-8-5-9-18-41)21-16-36-58(46-30-26-43(27-31-46)42-19-10-6-11-20-42)48-32-34-50-49-33-28-45(38-53(49)57(2,3)54(50)39-48)44-29-35-56-52(37-44)51-24-14-15-25-55(51)59(56)47-22-12-7-13-23-47/h4-39H,1H2,2-3H3/b36-16+,40-21+.

What are the key properties of 9,9-dimethyl-7-(9-phenylcarbazol-3-yl)-N-[(1E,3E)-4-phenylhexa-1,3,5-trienyl]-N-(4-phenylphenyl)fluoren-2-amine?

9,9-dimethyl-7-(9-phenylcarbazol-3-yl)-N-[(1E,3E)-4-phenylhexa-1,3,5-trienyl]-N-(4-phenylphenyl)fluoren-2-amine has a molecular weight of 756.99 g/mol, XLogP of 15.35, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dimethyl-7-(9-phenylcarbazol-3-yl)-N-[(1E,3E)-4-phenylhexa-1,3,5-trienyl]-N-(4-phenylphenyl)fluoren-2-amine is sourced from PubChem (CID 58569569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).