N-[(2E,4E)-6-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-5-methylhepta-2,4-dien-2-yl]-4-methyl-N-(4-methylphenyl)aniline

C34H33N — CID 137443861

IUPACN-[(2E,4E)-6-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-5-methylhepta-2,4-dien-2-yl]-4-methyl-N-(4-methylphenyl)aniline
SMILESC/C(=C\C=C(/C)N(c1ccc(C)cc1)c1ccc(C)cc1)C(C)c1ccc(-c2c#cccc2)cc1
InChIInChI=1S/C34H33N/c1-25-11-21-33(22-12-25)35(34-23-13-26(2)14-24-34)28(4)16-15-27(3)29(5)30-17-19-32(20-18-30)31-9-7-6-8-10-31/h6-7,9,11-24,29H,1-5H3/b27-15+,28-16+
InChIKeyZCYVCDKDSOLJQC-DPCVLPDWSA-N
MW455.65 g/mol
LogP9.36
Rot. Bonds7

About N-[(2E,4E)-6-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-5-methylhepta-2,4-dien-2-yl]-4-methyl-N-(4-methylphenyl)aniline

N-[(2E,4E)-6-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-5-methylhepta-2,4-dien-2-yl]-4-methyl-N-(4-methylphenyl)aniline (PubChem CID 137443861) has the molecular formula C34H33N and a molecular weight of 455.65 g/mol. Its IUPAC name is N-[(2E,4E)-6-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-5-methylhepta-2,4-dien-2-yl]-4-methyl-N-(4-methylphenyl)aniline.

Molecular Properties

Compound NameN-[(2E,4E)-6-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-5-methylhepta-2,4-dien-2-yl]-4-methyl-N-(4-methylphenyl)aniline
PubChem CID137443861
Molecular FormulaC34H33N
Molecular Weight455.65 g/mol
Exact Mass455.26
IUPAC NameN-[(2E,4E)-6-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-5-methylhepta-2,4-dien-2-yl]-4-methyl-N-(4-methylphenyl)aniline
SMILESC/C(=C\C=C(/C)N(c1ccc(C)cc1)c1ccc(C)cc1)C(C)c1ccc(-c2c#cccc2)cc1
InChIInChI=1S/C34H33N/c1-25-11-21-33(22-12-25)35(34-23-13-26(2)14-24-34)28(4)16-15-27(3)29(5)30-17-19-32(20-18-30)31-9-7-6-8-10-31/h6-7,9,11-24,29H,1-5H3/b27-15+,28-16+
InChIKeyZCYVCDKDSOLJQC-DPCVLPDWSA-N
XLogP9.36
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.65
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2E,4E)-6-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-5-methylhepta-2,4-dien-2-yl]-4-methyl-N-(4-methylphenyl)aniline?
The IUPAC name of N-[(2E,4E)-6-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-5-methylhepta-2,4-dien-2-yl]-4-methyl-N-(4-methylphenyl)aniline (CID 137443861) is N-[(2E,4E)-6-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-5-methylhepta-2,4-dien-2-yl]-4-methyl-N-(4-methylphenyl)aniline.
What is the SMILES notation for N-[(2E,4E)-6-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-5-methylhepta-2,4-dien-2-yl]-4-methyl-N-(4-methylphenyl)aniline?
The canonical SMILES for N-[(2E,4E)-6-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-5-methylhepta-2,4-dien-2-yl]-4-methyl-N-(4-methylphenyl)aniline is C/C(=C\C=C(/C)N(c1ccc(C)cc1)c1ccc(C)cc1)C(C)c1ccc(-c2c#cccc2)cc1.
What is the InChIKey of N-[(2E,4E)-6-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-5-methylhepta-2,4-dien-2-yl]-4-methyl-N-(4-methylphenyl)aniline?
The InChIKey is ZCYVCDKDSOLJQC-DPCVLPDWSA-N. The full InChI is InChI=1S/C34H33N/c1-25-11-21-33(22-12-25)35(34-23-13-26(2)14-24-34)28(4)16-15-27(3)29(5)30-17-19-32(20-18-30)31-9-7-6-8-10-31/h6-7,9,11-24,29H,1-5H3/b27-15+,28-16+.
What are the key properties of N-[(2E,4E)-6-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-5-methylhepta-2,4-dien-2-yl]-4-methyl-N-(4-methylphenyl)aniline?
N-[(2E,4E)-6-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-5-methylhepta-2,4-dien-2-yl]-4-methyl-N-(4-methylphenyl)aniline has a molecular weight of 455.65 g/mol, XLogP of 9.36, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4E)-6-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-5-methylhepta-2,4-dien-2-yl]-4-methyl-N-(4-methylphenyl)aniline is sourced from PubChem (CID 137443861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).