9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N-(4-phenylphenyl)-N-[4-[4-[4-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)anilino]phenyl]phenyl]carbazol-3-amine

C80H57N3 — CID 166932932

About 9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N-(4-phenylphenyl)-N-[4-[4-[4-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)anilino]phenyl]phenyl]carbazol-3-amine

9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N-(4-phenylphenyl)-N-[4-[4-[4-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)anilino]phenyl]phenyl]carbazol-3-amine (PubChem CID 166932932) has the molecular formula C80H57N3 and a molecular weight of 1060.36 g/mol. Its IUPAC name is 9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N-(4-phenylphenyl)-N-[4-[4-[4-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)anilino]phenyl]phenyl]carbazol-3-amine.

Molecular Properties

• Compound Name: 9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N-(4-phenylphenyl)-N-[4-[4-[4-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)anilino]phenyl]phenyl]carbazol-3-amine
• PubChem CID: 166932932
• Molecular Formula: C80H57N3
• Molecular Weight: 1060.36 g/mol
• Exact Mass: 1059.46
• IUPAC Name: 9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N-(4-phenylphenyl)-N-[4-[4-[4-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)anilino]phenyl]phenyl]carbazol-3-amine
• SMILES: C=C/C=C(\C=C/C)n1c2ccccc2c2cc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5cccc6c5-c5ccccc5C65c6ccccc6-c6ccccc65)cc4)cc3)ccc21
• InChI: InChI=1S/C80H57N3/c1-3-20-61(21-4-2)83-76-34-18-14-28-69(76)71-54-66(52-53-77(71)83)81(62-44-36-57(37-45-62)55-22-7-5-8-23-55)63-46-38-59(39-47-63)60-42-50-65(51-43-60)82(64-48-40-58(41-49-64)56-24-9-6-10-25-56)78-35-19-33-75-79(78)70-29-13-17-32-74(70)80(75)72-30-15-11-26-67(72)68-27-12-16-31-73(68)80/h3-54H,1H2,2H3/b21-4-,61-20+
• InChIKey: GSRVVHNVKIIKCL-QQCXKCGESA-N
• XLogP: 21.68
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1060.36
LogP ≤ 5	21.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N-(4-phenylphenyl)-N-[4-[4-[4-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)anilino]phenyl]phenyl]carbazol-3-amine?

The IUPAC name of 9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N-(4-phenylphenyl)-N-[4-[4-[4-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)anilino]phenyl]phenyl]carbazol-3-amine (CID 166932932) is 9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N-(4-phenylphenyl)-N-[4-[4-[4-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)anilino]phenyl]phenyl]carbazol-3-amine.

What is the SMILES notation for 9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N-(4-phenylphenyl)-N-[4-[4-[4-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)anilino]phenyl]phenyl]carbazol-3-amine?

The canonical SMILES for 9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N-(4-phenylphenyl)-N-[4-[4-[4-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)anilino]phenyl]phenyl]carbazol-3-amine is C=C/C=C(\C=C/C)n1c2ccccc2c2cc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5cccc6c5-c5ccccc5C65c6ccccc6-c6ccccc65)cc4)cc3)ccc21.

What is the InChIKey of 9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N-(4-phenylphenyl)-N-[4-[4-[4-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)anilino]phenyl]phenyl]carbazol-3-amine?

The InChIKey is GSRVVHNVKIIKCL-QQCXKCGESA-N. The full InChI is InChI=1S/C80H57N3/c1-3-20-61(21-4-2)83-76-34-18-14-28-69(76)71-54-66(52-53-77(71)83)81(62-44-36-57(37-45-62)55-22-7-5-8-23-55)63-46-38-59(39-47-63)60-42-50-65(51-43-60)82(64-48-40-58(41-49-64)56-24-9-6-10-25-56)78-35-19-33-75-79(78)70-29-13-17-32-74(70)80(75)72-30-15-11-26-67(72)68-27-12-16-31-73(68)80/h3-54H,1H2,2H3/b21-4-,61-20+.

What are the key properties of 9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N-(4-phenylphenyl)-N-[4-[4-[4-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)anilino]phenyl]phenyl]carbazol-3-amine?

9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N-(4-phenylphenyl)-N-[4-[4-[4-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)anilino]phenyl]phenyl]carbazol-3-amine has a molecular weight of 1060.36 g/mol, XLogP of 21.68, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N-(4-phenylphenyl)-N-[4-[4-[4-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)anilino]phenyl]phenyl]carbazol-3-amine is sourced from PubChem (CID 166932932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).