3-methyl-N-[4-[(2Z,4E)-4-(N-(3-methylphenyl)anilino)hepta-2,4-dienyl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline

C39H40N2 — CID 137446398

About 3-methyl-N-[4-[(2Z,4E)-4-(N-(3-methylphenyl)anilino)hepta-2,4-dienyl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline

3-methyl-N-[4-[(2Z,4E)-4-(N-(3-methylphenyl)anilino)hepta-2,4-dienyl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline (PubChem CID 137446398) has the molecular formula C39H40N2 and a molecular weight of 536.76 g/mol. Its IUPAC name is 3-methyl-N-[4-[(2Z,4E)-4-(N-(3-methylphenyl)anilino)hepta-2,4-dienyl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline.

Molecular Properties

• Compound Name: 3-methyl-N-[4-[(2Z,4E)-4-(N-(3-methylphenyl)anilino)hepta-2,4-dienyl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline
• PubChem CID: 137446398
• Molecular Formula: C39H40N2
• Molecular Weight: 536.76 g/mol
• Exact Mass: 536.32
• IUPAC Name: 3-methyl-N-[4-[(2Z,4E)-4-(N-(3-methylphenyl)anilino)hepta-2,4-dienyl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline
• SMILES: CC/C=C(\C=C/CC1=CCC(N(c2ccccc2)c2cccc(C)c2)C=C1)N(c1ccccc1)c1cccc(C)c1
• InChI: InChI=1S/C39H40N2/c1-4-14-34(40(35-18-7-5-8-19-35)38-23-11-15-31(2)29-38)22-13-17-33-25-27-37(28-26-33)41(36-20-9-6-10-21-36)39-24-12-16-32(3)30-39/h5-16,18-27,29-30,37H,4,17,28H2,1-3H3/b22-13-,34-14+
• InChIKey: OJIJMUKBZPATSZ-LMMBGAHESA-N
• XLogP: 10.77
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.76
LogP ≤ 5	10.77
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 3-methyl-N-[4-[(2Z,4E)-4-(N-(3-methylphenyl)anilino)hepta-2,4-dienyl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline?

The IUPAC name of 3-methyl-N-[4-[(2Z,4E)-4-(N-(3-methylphenyl)anilino)hepta-2,4-dienyl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline (CID 137446398) is 3-methyl-N-[4-[(2Z,4E)-4-(N-(3-methylphenyl)anilino)hepta-2,4-dienyl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline.

What is the SMILES notation for 3-methyl-N-[4-[(2Z,4E)-4-(N-(3-methylphenyl)anilino)hepta-2,4-dienyl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline?

The canonical SMILES for 3-methyl-N-[4-[(2Z,4E)-4-(N-(3-methylphenyl)anilino)hepta-2,4-dienyl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline is CC/C=C(\C=C/CC1=CCC(N(c2ccccc2)c2cccc(C)c2)C=C1)N(c1ccccc1)c1cccc(C)c1.

What is the InChIKey of 3-methyl-N-[4-[(2Z,4E)-4-(N-(3-methylphenyl)anilino)hepta-2,4-dienyl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline?

The InChIKey is OJIJMUKBZPATSZ-LMMBGAHESA-N. The full InChI is InChI=1S/C39H40N2/c1-4-14-34(40(35-18-7-5-8-19-35)38-23-11-15-31(2)29-38)22-13-17-33-25-27-37(28-26-33)41(36-20-9-6-10-21-36)39-24-12-16-32(3)30-39/h5-16,18-27,29-30,37H,4,17,28H2,1-3H3/b22-13-,34-14+.

What are the key properties of 3-methyl-N-[4-[(2Z,4E)-4-(N-(3-methylphenyl)anilino)hepta-2,4-dienyl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline?

3-methyl-N-[4-[(2Z,4E)-4-(N-(3-methylphenyl)anilino)hepta-2,4-dienyl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline has a molecular weight of 536.76 g/mol, XLogP of 10.77, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[4-[(2Z,4E)-4-(N-(3-methylphenyl)anilino)hepta-2,4-dienyl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline is sourced from PubChem (CID 137446398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).