[(3E,5E)-2-[(Z)-2-cyano-2-isocyano-1-(4-methylphenyl)ethenyl]-5-[3-[(1E,3Z,5E)-4,6-dicyano-6-isocyano-5-(4-methylphenyl)hexa-1,3,5-trienyl]-2-morpholin-4-ylcyclopent-2-en-1-ylidene]penta-1,3-dienylidene]azanide

C41H32N7O- — CID 58681582

About [(3E,5E)-2-[(Z)-2-cyano-2-isocyano-1-(4-methylphenyl)ethenyl]-5-[3-[(1E,3Z,5E)-4,6-dicyano-6-isocyano-5-(4-methylphenyl)hexa-1,3,5-trienyl]-2-morpholin-4-ylcyclopent-2-en-1-ylidene]penta-1,3-dienylidene]azanide

[(3E,5E)-2-[(Z)-2-cyano-2-isocyano-1-(4-methylphenyl)ethenyl]-5-[3-[(1E,3Z,5E)-4,6-dicyano-6-isocyano-5-(4-methylphenyl)hexa-1,3,5-trienyl]-2-morpholin-4-ylcyclopent-2-en-1-ylidene]penta-1,3-dienylidene]azanide (PubChem CID 58681582) has the molecular formula C41H32N7O- and a molecular weight of 638.76 g/mol. Its IUPAC name is [(3E,5E)-2-[(Z)-2-cyano-2-isocyano-1-(4-methylphenyl)ethenyl]-5-[3-[(1E,3Z,5E)-4,6-dicyano-6-isocyano-5-(4-methylphenyl)hexa-1,3,5-trienyl]-2-morpholin-4-ylcyclopent-2-en-1-ylidene]penta-1,3-dienylidene]azanide.

Molecular Properties

• Compound Name: [(3E,5E)-2-[(Z)-2-cyano-2-isocyano-1-(4-methylphenyl)ethenyl]-5-[3-[(1E,3Z,5E)-4,6-dicyano-6-isocyano-5-(4-methylphenyl)hexa-1,3,5-trienyl]-2-morpholin-4-ylcyclopent-2-en-1-ylidene]penta-1,3-dienylidene]azanide
• PubChem CID: 58681582
• Molecular Formula: C41H32N7O-
• Molecular Weight: 638.76 g/mol
• Exact Mass: 638.27
• IUPAC Name: [(3E,5E)-2-[(Z)-2-cyano-2-isocyano-1-(4-methylphenyl)ethenyl]-5-[3-[(1E,3Z,5E)-4,6-dicyano-6-isocyano-5-(4-methylphenyl)hexa-1,3,5-trienyl]-2-morpholin-4-ylcyclopent-2-en-1-ylidene]penta-1,3-dienylidene]azanide
• SMILES: [C-]#[N+]/C(C#N)=C(\C(=C=[N-])/C=C/C=C1\CCC(/C=C/C=C(C#N)/C(=C(\C#N)[N+]#[C-])c2ccc(C)cc2)=C1N1CCOCC1)c1ccc(C)cc1
• InChI: InChI=1S/C41H32N7O/c1-29-11-15-31(16-12-29)39(37(27-44)46-3)35(25-42)9-5-7-33-19-20-34(41(33)48-21-23-49-24-22-48)8-6-10-36(26-43)40(38(28-45)47-4)32-17-13-30(2)14-18-32/h5-18H,19-24H2,1-2H3/q-1/b7-5+,10-6+,34-8+,35-9+,39-37+,40-38-
• InChIKey: IDYZHJVRCWHDHD-LLQSQMEISA-N
• XLogP: 8.35
• TPSA: 114.86 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.76
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of [(3E,5E)-2-[(Z)-2-cyano-2-isocyano-1-(4-methylphenyl)ethenyl]-5-[3-[(1E,3Z,5E)-4,6-dicyano-6-isocyano-5-(4-methylphenyl)hexa-1,3,5-trienyl]-2-morpholin-4-ylcyclopent-2-en-1-ylidene]penta-1,3-dienylidene]azanide?

The IUPAC name of [(3E,5E)-2-[(Z)-2-cyano-2-isocyano-1-(4-methylphenyl)ethenyl]-5-[3-[(1E,3Z,5E)-4,6-dicyano-6-isocyano-5-(4-methylphenyl)hexa-1,3,5-trienyl]-2-morpholin-4-ylcyclopent-2-en-1-ylidene]penta-1,3-dienylidene]azanide (CID 58681582) is [(3E,5E)-2-[(Z)-2-cyano-2-isocyano-1-(4-methylphenyl)ethenyl]-5-[3-[(1E,3Z,5E)-4,6-dicyano-6-isocyano-5-(4-methylphenyl)hexa-1,3,5-trienyl]-2-morpholin-4-ylcyclopent-2-en-1-ylidene]penta-1,3-dienylidene]azanide.

What is the SMILES notation for [(3E,5E)-2-[(Z)-2-cyano-2-isocyano-1-(4-methylphenyl)ethenyl]-5-[3-[(1E,3Z,5E)-4,6-dicyano-6-isocyano-5-(4-methylphenyl)hexa-1,3,5-trienyl]-2-morpholin-4-ylcyclopent-2-en-1-ylidene]penta-1,3-dienylidene]azanide?

The canonical SMILES for [(3E,5E)-2-[(Z)-2-cyano-2-isocyano-1-(4-methylphenyl)ethenyl]-5-[3-[(1E,3Z,5E)-4,6-dicyano-6-isocyano-5-(4-methylphenyl)hexa-1,3,5-trienyl]-2-morpholin-4-ylcyclopent-2-en-1-ylidene]penta-1,3-dienylidene]azanide is [C-]#[N+]/C(C#N)=C(\C(=C=[N-])/C=C/C=C1\CCC(/C=C/C=C(C#N)/C(=C(\C#N)[N+]#[C-])c2ccc(C)cc2)=C1N1CCOCC1)c1ccc(C)cc1.

What is the InChIKey of [(3E,5E)-2-[(Z)-2-cyano-2-isocyano-1-(4-methylphenyl)ethenyl]-5-[3-[(1E,3Z,5E)-4,6-dicyano-6-isocyano-5-(4-methylphenyl)hexa-1,3,5-trienyl]-2-morpholin-4-ylcyclopent-2-en-1-ylidene]penta-1,3-dienylidene]azanide?

The InChIKey is IDYZHJVRCWHDHD-LLQSQMEISA-N. The full InChI is InChI=1S/C41H32N7O/c1-29-11-15-31(16-12-29)39(37(27-44)46-3)35(25-42)9-5-7-33-19-20-34(41(33)48-21-23-49-24-22-48)8-6-10-36(26-43)40(38(28-45)47-4)32-17-13-30(2)14-18-32/h5-18H,19-24H2,1-2H3/q-1/b7-5+,10-6+,34-8+,35-9+,39-37+,40-38-.

What are the key properties of [(3E,5E)-2-[(Z)-2-cyano-2-isocyano-1-(4-methylphenyl)ethenyl]-5-[3-[(1E,3Z,5E)-4,6-dicyano-6-isocyano-5-(4-methylphenyl)hexa-1,3,5-trienyl]-2-morpholin-4-ylcyclopent-2-en-1-ylidene]penta-1,3-dienylidene]azanide?

[(3E,5E)-2-[(Z)-2-cyano-2-isocyano-1-(4-methylphenyl)ethenyl]-5-[3-[(1E,3Z,5E)-4,6-dicyano-6-isocyano-5-(4-methylphenyl)hexa-1,3,5-trienyl]-2-morpholin-4-ylcyclopent-2-en-1-ylidene]penta-1,3-dienylidene]azanide has a molecular weight of 638.76 g/mol, XLogP of 8.35, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3E,5E)-2-[(Z)-2-cyano-2-isocyano-1-(4-methylphenyl)ethenyl]-5-[3-[(1E,3Z,5E)-4,6-dicyano-6-isocyano-5-(4-methylphenyl)hexa-1,3,5-trienyl]-2-morpholin-4-ylcyclopent-2-en-1-ylidene]penta-1,3-dienylidene]azanide is sourced from PubChem (CID 58681582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).