acetylene;(5E)-2-[(Z)-3-cyclohexa-1,3-dien-1-ylprop-1-enyl]-5-[(E)-3-(4-methylphenyl)but-2-enylidene]cyclohexa-1,3-dien-1-amine

C28H31N — CID 145306508

About acetylene;(5E)-2-[(Z)-3-cyclohexa-1,3-dien-1-ylprop-1-enyl]-5-[(E)-3-(4-methylphenyl)but-2-enylidene]cyclohexa-1,3-dien-1-amine

acetylene;(5E)-2-[(Z)-3-cyclohexa-1,3-dien-1-ylprop-1-enyl]-5-[(E)-3-(4-methylphenyl)but-2-enylidene]cyclohexa-1,3-dien-1-amine (PubChem CID 145306508) has the molecular formula C28H31N and a molecular weight of 381.56 g/mol. Its IUPAC name is acetylene;(5E)-2-[(Z)-3-cyclohexa-1,3-dien-1-ylprop-1-enyl]-5-[(E)-3-(4-methylphenyl)but-2-enylidene]cyclohexa-1,3-dien-1-amine.

Molecular Properties

• Compound Name: acetylene;(5E)-2-[(Z)-3-cyclohexa-1,3-dien-1-ylprop-1-enyl]-5-[(E)-3-(4-methylphenyl)but-2-enylidene]cyclohexa-1,3-dien-1-amine
• PubChem CID: 145306508
• Molecular Formula: C28H31N
• Molecular Weight: 381.56 g/mol
• Exact Mass: 381.25
• IUPAC Name: acetylene;(5E)-2-[(Z)-3-cyclohexa-1,3-dien-1-ylprop-1-enyl]-5-[(E)-3-(4-methylphenyl)but-2-enylidene]cyclohexa-1,3-dien-1-amine
• SMILES: C#C.C/C(=C\C=C1\C=CC(/C=C\CC2=CC=CCC2)=C(N)C1)c1ccc(C)cc1
• InChI: InChI=1S/C26H29N.C2H2/c1-20-11-16-24(17-12-20)21(2)13-14-23-15-18-25(26(27)19-23)10-6-9-22-7-4-3-5-8-22;1-2/h3-4,6-7,10-18H,5,8-9,19,27H2,1-2H3;1-2H/b10-6-,21-13+,23-14-
• InChIKey: HEODFKJOUSSTJI-MDUVKEOVSA-N
• XLogP: 6.97
• TPSA: 26.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	381.56
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;(5E)-2-[(Z)-3-cyclohexa-1,3-dien-1-ylprop-1-enyl]-5-[(E)-3-(4-methylphenyl)but-2-enylidene]cyclohexa-1,3-dien-1-amine?

The IUPAC name of acetylene;(5E)-2-[(Z)-3-cyclohexa-1,3-dien-1-ylprop-1-enyl]-5-[(E)-3-(4-methylphenyl)but-2-enylidene]cyclohexa-1,3-dien-1-amine (CID 145306508) is acetylene;(5E)-2-[(Z)-3-cyclohexa-1,3-dien-1-ylprop-1-enyl]-5-[(E)-3-(4-methylphenyl)but-2-enylidene]cyclohexa-1,3-dien-1-amine.

What is the SMILES notation for acetylene;(5E)-2-[(Z)-3-cyclohexa-1,3-dien-1-ylprop-1-enyl]-5-[(E)-3-(4-methylphenyl)but-2-enylidene]cyclohexa-1,3-dien-1-amine?

The canonical SMILES for acetylene;(5E)-2-[(Z)-3-cyclohexa-1,3-dien-1-ylprop-1-enyl]-5-[(E)-3-(4-methylphenyl)but-2-enylidene]cyclohexa-1,3-dien-1-amine is C#C.C/C(=C\C=C1\C=CC(/C=C\CC2=CC=CCC2)=C(N)C1)c1ccc(C)cc1.

What is the InChIKey of acetylene;(5E)-2-[(Z)-3-cyclohexa-1,3-dien-1-ylprop-1-enyl]-5-[(E)-3-(4-methylphenyl)but-2-enylidene]cyclohexa-1,3-dien-1-amine?

The InChIKey is HEODFKJOUSSTJI-MDUVKEOVSA-N. The full InChI is InChI=1S/C26H29N.C2H2/c1-20-11-16-24(17-12-20)21(2)13-14-23-15-18-25(26(27)19-23)10-6-9-22-7-4-3-5-8-22;1-2/h3-4,6-7,10-18H,5,8-9,19,27H2,1-2H3;1-2H/b10-6-,21-13+,23-14-;.

What are the key properties of acetylene;(5E)-2-[(Z)-3-cyclohexa-1,3-dien-1-ylprop-1-enyl]-5-[(E)-3-(4-methylphenyl)but-2-enylidene]cyclohexa-1,3-dien-1-amine?

acetylene;(5E)-2-[(Z)-3-cyclohexa-1,3-dien-1-ylprop-1-enyl]-5-[(E)-3-(4-methylphenyl)but-2-enylidene]cyclohexa-1,3-dien-1-amine has a molecular weight of 381.56 g/mol, XLogP of 6.97, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;(5E)-2-[(Z)-3-cyclohexa-1,3-dien-1-ylprop-1-enyl]-5-[(E)-3-(4-methylphenyl)but-2-enylidene]cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 145306508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).