4-[(2Z,4Z)-hexa-2,4-dienyl]-N-(4-phenylphenyl)-N-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]aniline

C54H42N2 — CID 155096737

About 4-[(2Z,4Z)-hexa-2,4-dienyl]-N-(4-phenylphenyl)-N-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]aniline

4-[(2Z,4Z)-hexa-2,4-dienyl]-N-(4-phenylphenyl)-N-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]aniline (PubChem CID 155096737) has the molecular formula C54H42N2 and a molecular weight of 718.94 g/mol. Its IUPAC name is 4-[(2Z,4Z)-hexa-2,4-dienyl]-N-(4-phenylphenyl)-N-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]aniline.

Molecular Properties

• Compound Name: 4-[(2Z,4Z)-hexa-2,4-dienyl]-N-(4-phenylphenyl)-N-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]aniline
• PubChem CID: 155096737
• Molecular Formula: C54H42N2
• Molecular Weight: 718.94 g/mol
• Exact Mass: 718.33
• IUPAC Name: 4-[(2Z,4Z)-hexa-2,4-dienyl]-N-(4-phenylphenyl)-N-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]aniline
• SMILES: C/C=C\C=C/Cc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccc(-c4ccccc4)cc3)cc2)cc1
• InChI: InChI=1S/C54H42N2/c1-2-3-4-7-14-40-21-30-47(31-22-40)55(48-32-23-43(24-33-48)41-15-8-5-9-16-41)49-34-27-45(28-35-49)46-29-38-54-52(39-46)51-19-12-13-20-53(51)56(54)50-36-25-44(26-37-50)42-17-10-6-11-18-42/h2-13,15-39H,14H2,1H3/b3-2-,7-4-
• InChIKey: LXQOQJMEGCMBDH-JXPISWCDSA-N
• XLogP: 14.93
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.94
LogP ≤ 5	14.93
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-[(2Z,4Z)-hexa-2,4-dienyl]-N-(4-phenylphenyl)-N-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]aniline?

The IUPAC name of 4-[(2Z,4Z)-hexa-2,4-dienyl]-N-(4-phenylphenyl)-N-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]aniline (CID 155096737) is 4-[(2Z,4Z)-hexa-2,4-dienyl]-N-(4-phenylphenyl)-N-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]aniline.

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

The canonical SMILES for 4-[(2Z,4Z)-hexa-2,4-dienyl]-N-(4-phenylphenyl)-N-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]aniline is C/C=C\C=C/Cc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccc(-c4ccccc4)cc3)cc2)cc1.

What is the InChIKey of 4-[(2Z,4Z)-hexa-2,4-dienyl]-N-(4-phenylphenyl)-N-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]aniline?

The InChIKey is LXQOQJMEGCMBDH-JXPISWCDSA-N. The full InChI is InChI=1S/C54H42N2/c1-2-3-4-7-14-40-21-30-47(31-22-40)55(48-32-23-43(24-33-48)41-15-8-5-9-16-41)49-34-27-45(28-35-49)46-29-38-54-52(39-46)51-19-12-13-20-53(51)56(54)50-36-25-44(26-37-50)42-17-10-6-11-18-42/h2-13,15-39H,14H2,1H3/b3-2-,7-4-.

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

4-[(2Z,4Z)-hexa-2,4-dienyl]-N-(4-phenylphenyl)-N-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]aniline has a molecular weight of 718.94 g/mol, XLogP of 14.93, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2Z,4Z)-hexa-2,4-dienyl]-N-(4-phenylphenyl)-N-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]aniline is sourced from PubChem (CID 155096737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).