(3E,4E,6Z,8Z)-3-[(Z)-but-2-enylidene]-4-[1-cyclohepta-1,3,4,6-tetraen-1-yl-2-(4-methylphenyl)ethylidene]undeca-6,8-dien-10-yn-1-imine

C31H31N — CID 166865753

IUPAC(3E,4E,6Z,8Z)-3-[(Z)-but-2-enylidene]-4-[1-cyclohepta-1,3,4,6-tetraen-1-yl-2-(4-methylphenyl)ethylidene]undeca-6,8-dien-10-yn-1-imine
SMILES[H]/N=C/CC(=C\C=C/C)/C(C/C=C\C=C/C#C)=C(\Cc1ccc(C)cc1)C1=CC=C=CC=C1
InChIInChI=1S/C31H31N/c1-4-6-8-9-14-18-30(29(23-24-32)15-7-5-2)31(28-16-12-10-11-13-17-28)25-27-21-19-26(3)20-22-27/h1,5-10,12-17,19-22,24,32H,18,23,25H2,2-3H3/b7-5-,8-6-,14-9-,29-15+,31-30+,32-24+
InChIKeyNNMLOLQQYHYHLM-ZTFLEUFJSA-N
MW417.60 g/mol
LogP7.72
Rot. Bonds10

About (3E,4E,6Z,8Z)-3-[(Z)-but-2-enylidene]-4-[1-cyclohepta-1,3,4,6-tetraen-1-yl-2-(4-methylphenyl)ethylidene]undeca-6,8-dien-10-yn-1-imine

(3E,4E,6Z,8Z)-3-[(Z)-but-2-enylidene]-4-[1-cyclohepta-1,3,4,6-tetraen-1-yl-2-(4-methylphenyl)ethylidene]undeca-6,8-dien-10-yn-1-imine (PubChem CID 166865753) has the molecular formula C31H31N and a molecular weight of 417.60 g/mol. Its IUPAC name is (3E,4E,6Z,8Z)-3-[(Z)-but-2-enylidene]-4-[1-cyclohepta-1,3,4,6-tetraen-1-yl-2-(4-methylphenyl)ethylidene]undeca-6,8-dien-10-yn-1-imine.

Molecular Properties

Compound Name(3E,4E,6Z,8Z)-3-[(Z)-but-2-enylidene]-4-[1-cyclohepta-1,3,4,6-tetraen-1-yl-2-(4-methylphenyl)ethylidene]undeca-6,8-dien-10-yn-1-imine
PubChem CID166865753
Molecular FormulaC31H31N
Molecular Weight417.60 g/mol
Exact Mass417.25
IUPAC Name(3E,4E,6Z,8Z)-3-[(Z)-but-2-enylidene]-4-[1-cyclohepta-1,3,4,6-tetraen-1-yl-2-(4-methylphenyl)ethylidene]undeca-6,8-dien-10-yn-1-imine
SMILES[H]/N=C/CC(=C\C=C/C)/C(C/C=C\C=C/C#C)=C(\Cc1ccc(C)cc1)C1=CC=C=CC=C1
InChIInChI=1S/C31H31N/c1-4-6-8-9-14-18-30(29(23-24-32)15-7-5-2)31(28-16-12-10-11-13-17-28)25-27-21-19-26(3)20-22-27/h1,5-10,12-17,19-22,24,32H,18,23,25H2,2-3H3/b7-5-,8-6-,14-9-,29-15+,31-30+,32-24+
InChIKeyNNMLOLQQYHYHLM-ZTFLEUFJSA-N
XLogP7.72
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.60
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-hepta-3,5-dien-3-ylcyclohepta-1,2,4,6-tetraene
CID 123697473
ethane;1-methyl-4-[(2E,4Z,6Z)-octa-2,4,6-trienyl]benzene
CID 142879843
1-methyl-4-(2-propan-2-ylbut-2-enyl)benzene
CID 123349804
4-[(2E,4E,6Z,8Z)-2-ethenyl-4-[(2E,4Z)-hepta-2,4-dien-6-yn-2-yl]-3,5-dimethylundeca-2,4,6,8-tetraenyl]-N-[(E)-prop-1-enyl]aniline
CID 144639427
(2Z,4Z)-1-(4-phenylphenyl)hexa-2,4-dien-2-amine
CID 145299472
1-(cyclobutadienyl)-2-(4-methylphenyl)ethanone;ethane;molecular hydrogen;propane
CID 143590010
(E)-1-(4-methylphenyl)pent-3-en-2-one
CID 21252003
2-[2,4-bis(4-methylphenyl)phenyl]ethanimine
CID 57054475
1-ethynyl-4-[(3E)-2-methylidene-5-[(4-methylphenyl)methyl]hexa-3,5-dienyl]benzene
CID 159671138
N-methylidene-2-(4-methylphenyl)ethanimidamide
CID 143076094
1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-methylbenzene
CID 142152757
1-methyl-4-[4-[(2Z,6Z)-octa-2,6-dienyl]phenyl]benzene
CID 59812345

Frequently Asked Questions

What is the IUPAC name of (3E,4E,6Z,8Z)-3-[(Z)-but-2-enylidene]-4-[1-cyclohepta-1,3,4,6-tetraen-1-yl-2-(4-methylphenyl)ethylidene]undeca-6,8-dien-10-yn-1-imine?
The IUPAC name of (3E,4E,6Z,8Z)-3-[(Z)-but-2-enylidene]-4-[1-cyclohepta-1,3,4,6-tetraen-1-yl-2-(4-methylphenyl)ethylidene]undeca-6,8-dien-10-yn-1-imine (CID 166865753) is (3E,4E,6Z,8Z)-3-[(Z)-but-2-enylidene]-4-[1-cyclohepta-1,3,4,6-tetraen-1-yl-2-(4-methylphenyl)ethylidene]undeca-6,8-dien-10-yn-1-imine.
What is the SMILES notation for (3E,4E,6Z,8Z)-3-[(Z)-but-2-enylidene]-4-[1-cyclohepta-1,3,4,6-tetraen-1-yl-2-(4-methylphenyl)ethylidene]undeca-6,8-dien-10-yn-1-imine?
The canonical SMILES for (3E,4E,6Z,8Z)-3-[(Z)-but-2-enylidene]-4-[1-cyclohepta-1,3,4,6-tetraen-1-yl-2-(4-methylphenyl)ethylidene]undeca-6,8-dien-10-yn-1-imine is [H]/N=C/CC(=C\C=C/C)/C(C/C=C\C=C/C#C)=C(\Cc1ccc(C)cc1)C1=CC=C=CC=C1.
What is the InChIKey of (3E,4E,6Z,8Z)-3-[(Z)-but-2-enylidene]-4-[1-cyclohepta-1,3,4,6-tetraen-1-yl-2-(4-methylphenyl)ethylidene]undeca-6,8-dien-10-yn-1-imine?
The InChIKey is NNMLOLQQYHYHLM-ZTFLEUFJSA-N. The full InChI is InChI=1S/C31H31N/c1-4-6-8-9-14-18-30(29(23-24-32)15-7-5-2)31(28-16-12-10-11-13-17-28)25-27-21-19-26(3)20-22-27/h1,5-10,12-17,19-22,24,32H,18,23,25H2,2-3H3/b7-5-,8-6-,14-9-,29-15+,31-30+,32-24+.
What are the key properties of (3E,4E,6Z,8Z)-3-[(Z)-but-2-enylidene]-4-[1-cyclohepta-1,3,4,6-tetraen-1-yl-2-(4-methylphenyl)ethylidene]undeca-6,8-dien-10-yn-1-imine?
(3E,4E,6Z,8Z)-3-[(Z)-but-2-enylidene]-4-[1-cyclohepta-1,3,4,6-tetraen-1-yl-2-(4-methylphenyl)ethylidene]undeca-6,8-dien-10-yn-1-imine has a molecular weight of 417.60 g/mol, XLogP of 7.72, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4E,6Z,8Z)-3-[(Z)-but-2-enylidene]-4-[1-cyclohepta-1,3,4,6-tetraen-1-yl-2-(4-methylphenyl)ethylidene]undeca-6,8-dien-10-yn-1-imine is sourced from PubChem (CID 166865753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).