(3Z)-3-[(2E)-2-cyclohex-2-en-1-ylidene-1-(6-methylcyclohexa-2,4-dien-1-yl)ethyl]-N-[(1E,3Z)-2-[(3E,6Z)-3-ethenyl-4-ethyl-1,5-dimethylcyclodeca-3,6-dien-1-yl]-4-[4-ethyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]buta-1,3-dienyl]hexa-3,5-dien-2-amine

C52H71N — CID 144741028

IUPAC(3Z)-3-[(2E)-2-cyclohex-2-en-1-ylidene-1-(6-methylcyclohexa-2,4-dien-1-yl)ethyl]-N-[(1E,3Z)-2-[(3E,6Z)-3-ethenyl-4-ethyl-1,5-dimethylcyclodeca-3,6-dien-1-yl]-4-[4-ethyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]buta-1,3-dienyl]hexa-3,5-dien-2-amine
SMILESC=C/C=C(\C(C)N/C=C(\C=C/C1=CC(/C=C\C)C(CC)C=C1)C1(C)CCC/C=C\C(C)/C(CC)=C(/C=C)C1)C(/C=C1/C=CCCC1)C1C=CC=CC1C
InChIInChI=1S/C52H71N/c1-10-23-46-35-43(30-32-44(46)12-3)31-33-47(52(9)34-22-16-17-25-39(6)48(14-5)45(13-4)37-52)38-53-41(8)50(24-11-2)51(36-42-27-18-15-19-28-42)49-29-21-20-26-40(49)7/h10-11,13,17-18,20-21,23-27,29-33,35-36,38-41,44,46,49,51,53H,2,4,12,14-16,19,22,28,34,37H2,1,3,5-9H3/b23-10-,25-17-,33-31-,42-36-,47-38+,48-45-,50-24+
InChIKeyJWPJVSAQASYAFV-OUKQRNMOSA-N
MW710.15 g/mol
LogP14.56
Rot. Bonds14

About (3Z)-3-[(2E)-2-cyclohex-2-en-1-ylidene-1-(6-methylcyclohexa-2,4-dien-1-yl)ethyl]-N-[(1E,3Z)-2-[(3E,6Z)-3-ethenyl-4-ethyl-1,5-dimethylcyclodeca-3,6-dien-1-yl]-4-[4-ethyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]buta-1,3-dienyl]hexa-3,5-dien-2-amine

(3Z)-3-[(2E)-2-cyclohex-2-en-1-ylidene-1-(6-methylcyclohexa-2,4-dien-1-yl)ethyl]-N-[(1E,3Z)-2-[(3E,6Z)-3-ethenyl-4-ethyl-1,5-dimethylcyclodeca-3,6-dien-1-yl]-4-[4-ethyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]buta-1,3-dienyl]hexa-3,5-dien-2-amine (PubChem CID 144741028) has the molecular formula C52H71N and a molecular weight of 710.15 g/mol. Its IUPAC name is (3Z)-3-[(2E)-2-cyclohex-2-en-1-ylidene-1-(6-methylcyclohexa-2,4-dien-1-yl)ethyl]-N-[(1E,3Z)-2-[(3E,6Z)-3-ethenyl-4-ethyl-1,5-dimethylcyclodeca-3,6-dien-1-yl]-4-[4-ethyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]buta-1,3-dienyl]hexa-3,5-dien-2-amine.

Molecular Properties

Compound Name(3Z)-3-[(2E)-2-cyclohex-2-en-1-ylidene-1-(6-methylcyclohexa-2,4-dien-1-yl)ethyl]-N-[(1E,3Z)-2-[(3E,6Z)-3-ethenyl-4-ethyl-1,5-dimethylcyclodeca-3,6-dien-1-yl]-4-[4-ethyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]buta-1,3-dienyl]hexa-3,5-dien-2-amine
PubChem CID144741028
Molecular FormulaC52H71N
Molecular Weight710.15 g/mol
Exact Mass709.56
IUPAC Name(3Z)-3-[(2E)-2-cyclohex-2-en-1-ylidene-1-(6-methylcyclohexa-2,4-dien-1-yl)ethyl]-N-[(1E,3Z)-2-[(3E,6Z)-3-ethenyl-4-ethyl-1,5-dimethylcyclodeca-3,6-dien-1-yl]-4-[4-ethyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]buta-1,3-dienyl]hexa-3,5-dien-2-amine
SMILESC=C/C=C(\C(C)N/C=C(\C=C/C1=CC(/C=C\C)C(CC)C=C1)C1(C)CCC/C=C\C(C)/C(CC)=C(/C=C)C1)C(/C=C1/C=CCCC1)C1C=CC=CC1C
InChIInChI=1S/C52H71N/c1-10-23-46-35-43(30-32-44(46)12-3)31-33-47(52(9)34-22-16-17-25-39(6)48(14-5)45(13-4)37-52)38-53-41(8)50(24-11-2)51(36-42-27-18-15-19-28-42)49-29-21-20-26-40(49)7/h10-11,13,17-18,20-21,23-27,29-33,35-36,38-41,44,46,49,51,53H,2,4,12,14-16,19,22,28,34,37H2,1,3,5-9H3/b23-10-,25-17-,33-31-,42-36-,47-38+,48-45-,50-24+
InChIKeyJWPJVSAQASYAFV-OUKQRNMOSA-N
XLogP14.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.15
LogP ≤ 514.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3Z)-3-[(2E)-2-cyclohex-2-en-1-ylidene-1-(6-methylcyclohexa-2,4-dien-1-yl)ethyl]-N-[(1E,3Z)-2-[(3E,6Z)-3-ethenyl-4-ethyl-1,5-dimethylcyclodeca-3,6-dien-1-yl]-4-[4-ethyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]buta-1,3-dienyl]hexa-3,5-dien-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(2E)-2-cyclohex-2-en-1-ylidene-1-(6-methylcyclohexa-2,4-dien-1-yl)ethyl]-N-[(1E,3Z)-2-[(3E,6Z)-3-ethenyl-4-ethyl-1,5-dimethylcyclodeca-3,6-dien-1-yl]-4-[4-ethyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]buta-1,3-dienyl]hexa-3,5-dien-2-amine?
The IUPAC name of (3Z)-3-[(2E)-2-cyclohex-2-en-1-ylidene-1-(6-methylcyclohexa-2,4-dien-1-yl)ethyl]-N-[(1E,3Z)-2-[(3E,6Z)-3-ethenyl-4-ethyl-1,5-dimethylcyclodeca-3,6-dien-1-yl]-4-[4-ethyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]buta-1,3-dienyl]hexa-3,5-dien-2-amine (CID 144741028) is (3Z)-3-[(2E)-2-cyclohex-2-en-1-ylidene-1-(6-methylcyclohexa-2,4-dien-1-yl)ethyl]-N-[(1E,3Z)-2-[(3E,6Z)-3-ethenyl-4-ethyl-1,5-dimethylcyclodeca-3,6-dien-1-yl]-4-[4-ethyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]buta-1,3-dienyl]hexa-3,5-dien-2-amine.
What is the SMILES notation for (3Z)-3-[(2E)-2-cyclohex-2-en-1-ylidene-1-(6-methylcyclohexa-2,4-dien-1-yl)ethyl]-N-[(1E,3Z)-2-[(3E,6Z)-3-ethenyl-4-ethyl-1,5-dimethylcyclodeca-3,6-dien-1-yl]-4-[4-ethyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]buta-1,3-dienyl]hexa-3,5-dien-2-amine?
The canonical SMILES for (3Z)-3-[(2E)-2-cyclohex-2-en-1-ylidene-1-(6-methylcyclohexa-2,4-dien-1-yl)ethyl]-N-[(1E,3Z)-2-[(3E,6Z)-3-ethenyl-4-ethyl-1,5-dimethylcyclodeca-3,6-dien-1-yl]-4-[4-ethyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]buta-1,3-dienyl]hexa-3,5-dien-2-amine is C=C/C=C(\C(C)N/C=C(\C=C/C1=CC(/C=C\C)C(CC)C=C1)C1(C)CCC/C=C\C(C)/C(CC)=C(/C=C)C1)C(/C=C1/C=CCCC1)C1C=CC=CC1C.
What is the InChIKey of (3Z)-3-[(2E)-2-cyclohex-2-en-1-ylidene-1-(6-methylcyclohexa-2,4-dien-1-yl)ethyl]-N-[(1E,3Z)-2-[(3E,6Z)-3-ethenyl-4-ethyl-1,5-dimethylcyclodeca-3,6-dien-1-yl]-4-[4-ethyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]buta-1,3-dienyl]hexa-3,5-dien-2-amine?
The InChIKey is JWPJVSAQASYAFV-OUKQRNMOSA-N. The full InChI is InChI=1S/C52H71N/c1-10-23-46-35-43(30-32-44(46)12-3)31-33-47(52(9)34-22-16-17-25-39(6)48(14-5)45(13-4)37-52)38-53-41(8)50(24-11-2)51(36-42-27-18-15-19-28-42)49-29-21-20-26-40(49)7/h10-11,13,17-18,20-21,23-27,29-33,35-36,38-41,44,46,49,51,53H,2,4,12,14-16,19,22,28,34,37H2,1,3,5-9H3/b23-10-,25-17-,33-31-,42-36-,47-38+,48-45-,50-24+.
What are the key properties of (3Z)-3-[(2E)-2-cyclohex-2-en-1-ylidene-1-(6-methylcyclohexa-2,4-dien-1-yl)ethyl]-N-[(1E,3Z)-2-[(3E,6Z)-3-ethenyl-4-ethyl-1,5-dimethylcyclodeca-3,6-dien-1-yl]-4-[4-ethyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]buta-1,3-dienyl]hexa-3,5-dien-2-amine?
(3Z)-3-[(2E)-2-cyclohex-2-en-1-ylidene-1-(6-methylcyclohexa-2,4-dien-1-yl)ethyl]-N-[(1E,3Z)-2-[(3E,6Z)-3-ethenyl-4-ethyl-1,5-dimethylcyclodeca-3,6-dien-1-yl]-4-[4-ethyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]buta-1,3-dienyl]hexa-3,5-dien-2-amine has a molecular weight of 710.15 g/mol, XLogP of 14.56, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(2E)-2-cyclohex-2-en-1-ylidene-1-(6-methylcyclohexa-2,4-dien-1-yl)ethyl]-N-[(1E,3Z)-2-[(3E,6Z)-3-ethenyl-4-ethyl-1,5-dimethylcyclodeca-3,6-dien-1-yl]-4-[4-ethyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]buta-1,3-dienyl]hexa-3,5-dien-2-amine is sourced from PubChem (CID 144741028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).