[(3Z,5E,7E)-2,4-dicyano-7-[3-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-2-morpholin-4-ylcyclopent-2-en-1-ylidene]-3-phenylhepta-1,3,5-trienylidene]azanide

C39H28N7O- — CID 23526484

IUPAC[(3Z,5E,7E)-2,4-dicyano-7-[3-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-2-morpholin-4-ylcyclopent-2-en-1-ylidene]-3-phenylhepta-1,3,5-trienylidene]azanide
SMILES[C-]#[N+]C([N+]#[C-])=C(/C(C#N)=C/C=C/C1=C(N2CCOCC2)/C(=C/C=C/C(C#N)=C(/C(=C=[N-])C#N)c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C39H28N7O/c1-44-39(45-2)37(30-13-7-4-8-14-30)34(26-41)18-10-16-32-20-19-31(38(32)46-21-23-47-24-22-46)15-9-17-33(25-40)36(35(27-42)28-43)29-11-5-3-6-12-29/h3-18H,19-24H2/q-1/b16-10+,17-9+,31-15+,34-18+,36-33-
InChIKeyIGQDONREVVIIMU-QENIOHERSA-N
MW610.70 g/mol
LogP7.73
Rot. Bonds9

About [(3Z,5E,7E)-2,4-dicyano-7-[3-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-2-morpholin-4-ylcyclopent-2-en-1-ylidene]-3-phenylhepta-1,3,5-trienylidene]azanide

[(3Z,5E,7E)-2,4-dicyano-7-[3-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-2-morpholin-4-ylcyclopent-2-en-1-ylidene]-3-phenylhepta-1,3,5-trienylidene]azanide (PubChem CID 23526484) has the molecular formula C39H28N7O- and a molecular weight of 610.70 g/mol. Its IUPAC name is [(3Z,5E,7E)-2,4-dicyano-7-[3-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-2-morpholin-4-ylcyclopent-2-en-1-ylidene]-3-phenylhepta-1,3,5-trienylidene]azanide.

Molecular Properties

Compound Name[(3Z,5E,7E)-2,4-dicyano-7-[3-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-2-morpholin-4-ylcyclopent-2-en-1-ylidene]-3-phenylhepta-1,3,5-trienylidene]azanide
PubChem CID23526484
Molecular FormulaC39H28N7O-
Molecular Weight610.70 g/mol
Exact Mass610.24
IUPAC Name[(3Z,5E,7E)-2,4-dicyano-7-[3-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-2-morpholin-4-ylcyclopent-2-en-1-ylidene]-3-phenylhepta-1,3,5-trienylidene]azanide
SMILES[C-]#[N+]C([N+]#[C-])=C(/C(C#N)=C/C=C/C1=C(N2CCOCC2)/C(=C/C=C/C(C#N)=C(/C(=C=[N-])C#N)c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C39H28N7O/c1-44-39(45-2)37(30-13-7-4-8-14-30)34(26-41)18-10-16-32-20-19-31(38(32)46-21-23-47-24-22-46)15-9-17-33(25-40)36(35(27-42)28-43)29-11-5-3-6-12-29/h3-18H,19-24H2/q-1/b16-10+,17-9+,31-15+,34-18+,36-33-
InChIKeyIGQDONREVVIIMU-QENIOHERSA-N
XLogP7.73
TPSA114.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.70
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(3Z,5E,7E)-2,4-dicyano-7-[3-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-2-morpholin-4-ylcyclopent-2-en-1-ylidene]-3-phenylhepta-1,3,5-trienylidene]azanide with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3Z,5E,7E)-2,4-dicyano-7-[3-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-2-morpholin-4-ylcyclopent-2-en-1-ylidene]-3-phenylhepta-1,3,5-trienylidene]azanide?
The IUPAC name of [(3Z,5E,7E)-2,4-dicyano-7-[3-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-2-morpholin-4-ylcyclopent-2-en-1-ylidene]-3-phenylhepta-1,3,5-trienylidene]azanide (CID 23526484) is [(3Z,5E,7E)-2,4-dicyano-7-[3-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-2-morpholin-4-ylcyclopent-2-en-1-ylidene]-3-phenylhepta-1,3,5-trienylidene]azanide.
What is the SMILES notation for [(3Z,5E,7E)-2,4-dicyano-7-[3-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-2-morpholin-4-ylcyclopent-2-en-1-ylidene]-3-phenylhepta-1,3,5-trienylidene]azanide?
The canonical SMILES for [(3Z,5E,7E)-2,4-dicyano-7-[3-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-2-morpholin-4-ylcyclopent-2-en-1-ylidene]-3-phenylhepta-1,3,5-trienylidene]azanide is [C-]#[N+]C([N+]#[C-])=C(/C(C#N)=C/C=C/C1=C(N2CCOCC2)/C(=C/C=C/C(C#N)=C(/C(=C=[N-])C#N)c2ccccc2)CC1)c1ccccc1.
What is the InChIKey of [(3Z,5E,7E)-2,4-dicyano-7-[3-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-2-morpholin-4-ylcyclopent-2-en-1-ylidene]-3-phenylhepta-1,3,5-trienylidene]azanide?
The InChIKey is IGQDONREVVIIMU-QENIOHERSA-N. The full InChI is InChI=1S/C39H28N7O/c1-44-39(45-2)37(30-13-7-4-8-14-30)34(26-41)18-10-16-32-20-19-31(38(32)46-21-23-47-24-22-46)15-9-17-33(25-40)36(35(27-42)28-43)29-11-5-3-6-12-29/h3-18H,19-24H2/q-1/b16-10+,17-9+,31-15+,34-18+,36-33-.
What are the key properties of [(3Z,5E,7E)-2,4-dicyano-7-[3-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-2-morpholin-4-ylcyclopent-2-en-1-ylidene]-3-phenylhepta-1,3,5-trienylidene]azanide?
[(3Z,5E,7E)-2,4-dicyano-7-[3-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-2-morpholin-4-ylcyclopent-2-en-1-ylidene]-3-phenylhepta-1,3,5-trienylidene]azanide has a molecular weight of 610.70 g/mol, XLogP of 7.73, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,5E,7E)-2,4-dicyano-7-[3-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-2-morpholin-4-ylcyclopent-2-en-1-ylidene]-3-phenylhepta-1,3,5-trienylidene]azanide is sourced from PubChem (CID 23526484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).