2-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]-N-[4-(3-carbazol-9-ylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline

C59H44N2 — CID 146578814

About 2-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]-N-[4-(3-carbazol-9-ylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline

2-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]-N-[4-(3-carbazol-9-ylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline (PubChem CID 146578814) has the molecular formula C59H44N2 and a molecular weight of 781.01 g/mol. Its IUPAC name is 2-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]-N-[4-(3-carbazol-9-ylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline.

Molecular Properties

• Compound Name: 2-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]-N-[4-(3-carbazol-9-ylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
• PubChem CID: 146578814
• Molecular Formula: C59H44N2
• Molecular Weight: 781.01 g/mol
• Exact Mass: 780.35
• IUPAC Name: 2-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]-N-[4-(3-carbazol-9-ylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
• SMILES: C=C/C=C\c1cc(-c2ccccc2N(c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)c2ccc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)cc2)ccc1C
• InChI: InChI=1S/C59H44N2/c1-3-4-15-48-40-50(27-26-42(48)2)54-20-8-11-23-57(54)60(51-36-32-46(33-37-51)45-30-28-44(29-31-45)43-16-6-5-7-17-43)52-38-34-47(35-39-52)49-18-14-19-53(41-49)61-58-24-12-9-21-55(58)56-22-10-13-25-59(56)61/h3-41H,1H2,2H3/b15-4-
• InChIKey: GDIVZRUDOQJXNP-TVPGTPATSA-N
• XLogP: 16.43
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.01
LogP ≤ 5	16.43
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 2-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]-N-[4-(3-carbazol-9-ylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline?

The IUPAC name of 2-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]-N-[4-(3-carbazol-9-ylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline (CID 146578814) is 2-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]-N-[4-(3-carbazol-9-ylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline.

What is the SMILES notation for 2-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]-N-[4-(3-carbazol-9-ylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline?

The canonical SMILES for 2-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]-N-[4-(3-carbazol-9-ylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline is C=C/C=C\c1cc(-c2ccccc2N(c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)c2ccc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)cc2)ccc1C.

What is the InChIKey of 2-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]-N-[4-(3-carbazol-9-ylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline?

The InChIKey is GDIVZRUDOQJXNP-TVPGTPATSA-N. The full InChI is InChI=1S/C59H44N2/c1-3-4-15-48-40-50(27-26-42(48)2)54-20-8-11-23-57(54)60(51-36-32-46(33-37-51)45-30-28-44(29-31-45)43-16-6-5-7-17-43)52-38-34-47(35-39-52)49-18-14-19-53(41-49)61-58-24-12-9-21-55(58)56-22-10-13-25-59(56)61/h3-41H,1H2,2H3/b15-4-.

What are the key properties of 2-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]-N-[4-(3-carbazol-9-ylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline?

2-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]-N-[4-(3-carbazol-9-ylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline has a molecular weight of 781.01 g/mol, XLogP of 16.43, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]-N-[4-(3-carbazol-9-ylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline is sourced from PubChem (CID 146578814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).