(2E,4E)-6-[3-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-2-(4-methylpiperazin-1-yl)cyclopent-2-en-1-ylidene]-2-phenylhexa-2,4-diene-1,1,3-tricarbonitrile;(2E,4E,6E)-6-[3-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-2-morpholin-4-ylcyclopent-2-en-1-ylidene]-2-phenylhexa-2,4-diene-1,1,3-tricarbonitrile

C79H61N15O — CID 91075453

About (2E,4E)-6-[3-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-2-(4-methylpiperazin-1-yl)cyclopent-2-en-1-ylidene]-2-phenylhexa-2,4-diene-1,1,3-tricarbonitrile;(2E,4E,6E)-6-[3-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-2-morpholin-4-ylcyclopent-2-en-1-ylidene]-2-phenylhexa-2,4-diene-1,1,3-tricarbonitrile

(2E,4E)-6-[3-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-2-(4-methylpiperazin-1-yl)cyclopent-2-en-1-ylidene]-2-phenylhexa-2,4-diene-1,1,3-tricarbonitrile;(2E,4E,6E)-6-[3-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-2-morpholin-4-ylcyclopent-2-en-1-ylidene]-2-phenylhexa-2,4-diene-1,1,3-tricarbonitrile (PubChem CID 91075453) has the molecular formula C79H61N15O and a molecular weight of 1236.46 g/mol. Its IUPAC name is (2E,4E)-6-[3-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-2-(4-methylpiperazin-1-yl)cyclopent-2-en-1-ylidene]-2-phenylhexa-2,4-diene-1,1,3-tricarbonitrile;(2E,4E,6E)-6-[3-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-2-morpholin-4-ylcyclopent-2-en-1-ylidene]-2-phenylhexa-2,4-diene-1,1,3-tricarbonitrile.

Molecular Properties

• Compound Name: (2E,4E)-6-[3-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-2-(4-methylpiperazin-1-yl)cyclopent-2-en-1-ylidene]-2-phenylhexa-2,4-diene-1,1,3-tricarbonitrile;(2E,4E,6E)-6-[3-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-2-morpholin-4-ylcyclopent-2-en-1-ylidene]-2-phenylhexa-2,4-diene-1,1,3-tricarbonitrile
• PubChem CID: 91075453
• Molecular Formula: C79H61N15O
• Molecular Weight: 1236.46 g/mol
• Exact Mass: 1235.52
• IUPAC Name: (2E,4E)-6-[3-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-2-(4-methylpiperazin-1-yl)cyclopent-2-en-1-ylidene]-2-phenylhexa-2,4-diene-1,1,3-tricarbonitrile;(2E,4E,6E)-6-[3-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-2-morpholin-4-ylcyclopent-2-en-1-ylidene]-2-phenylhexa-2,4-diene-1,1,3-tricarbonitrile
• SMILES: [C-]#[N+]C([N+]#[C-])=C(/C(C#N)=C/C=C/C1=C(N2CCN(C)CC2)C(=C/C=C/C(C#N)=C(\c2ccccc2)C(C#N)C#N)CC1)c1ccccc1.[C-]#[N+]C([N+]#[C-])=C(/C(C#N)=C/C=C/C1=C(N2CCOCC2)/C(=C/C=C/C(C#N)=C(\c2ccccc2)C(C#N)C#N)CC1)c1ccccc1
• InChI: InChI=1S/C40H32N8.C39H29N7O/c1-45-40(46-2)38(31-14-8-5-9-15-31)35(27-42)19-11-17-33-21-20-32(39(33)48-24-22-47(3)23-25-48)16-10-18-34(26-41)37(36(28-43)29-44)30-12-6-4-7-13-30;1-44-39(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/h4-19,36H,20-25H2,3H3;3-18,35H,19-24H2/b17-11+,18-10+,32-16?,35-19+,37-34-;16-10+,17-9+,31-15+,34-18+,36-33-
• InChIKey: DTIVMDOMGZGJLE-IURVTKPMSA-N
• XLogP: 15.32
• TPSA: 226.71 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1236.46
LogP ≤ 5	15.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-6-[3-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-2-(4-methylpiperazin-1-yl)cyclopent-2-en-1-ylidene]-2-phenylhexa-2,4-diene-1,1,3-tricarbonitrile;(2E,4E,6E)-6-[3-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-2-morpholin-4-ylcyclopent-2-en-1-ylidene]-2-phenylhexa-2,4-diene-1,1,3-tricarbonitrile?

The IUPAC name of (2E,4E)-6-[3-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-2-(4-methylpiperazin-1-yl)cyclopent-2-en-1-ylidene]-2-phenylhexa-2,4-diene-1,1,3-tricarbonitrile;(2E,4E,6E)-6-[3-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-2-morpholin-4-ylcyclopent-2-en-1-ylidene]-2-phenylhexa-2,4-diene-1,1,3-tricarbonitrile (CID 91075453) is (2E,4E)-6-[3-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-2-(4-methylpiperazin-1-yl)cyclopent-2-en-1-ylidene]-2-phenylhexa-2,4-diene-1,1,3-tricarbonitrile;(2E,4E,6E)-6-[3-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-2-morpholin-4-ylcyclopent-2-en-1-ylidene]-2-phenylhexa-2,4-diene-1,1,3-tricarbonitrile.

What is the SMILES notation for (2E,4E)-6-[3-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-2-(4-methylpiperazin-1-yl)cyclopent-2-en-1-ylidene]-2-phenylhexa-2,4-diene-1,1,3-tricarbonitrile;(2E,4E,6E)-6-[3-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-2-morpholin-4-ylcyclopent-2-en-1-ylidene]-2-phenylhexa-2,4-diene-1,1,3-tricarbonitrile?

The canonical SMILES for (2E,4E)-6-[3-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-2-(4-methylpiperazin-1-yl)cyclopent-2-en-1-ylidene]-2-phenylhexa-2,4-diene-1,1,3-tricarbonitrile;(2E,4E,6E)-6-[3-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-2-morpholin-4-ylcyclopent-2-en-1-ylidene]-2-phenylhexa-2,4-diene-1,1,3-tricarbonitrile is [C-]#[N+]C([N+]#[C-])=C(/C(C#N)=C/C=C/C1=C(N2CCN(C)CC2)C(=C/C=C/C(C#N)=C(\c2ccccc2)C(C#N)C#N)CC1)c1ccccc1.[C-]#[N+]C([N+]#[C-])=C(/C(C#N)=C/C=C/C1=C(N2CCOCC2)/C(=C/C=C/C(C#N)=C(\c2ccccc2)C(C#N)C#N)CC1)c1ccccc1.

What is the InChIKey of (2E,4E)-6-[3-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-2-(4-methylpiperazin-1-yl)cyclopent-2-en-1-ylidene]-2-phenylhexa-2,4-diene-1,1,3-tricarbonitrile;(2E,4E,6E)-6-[3-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-2-morpholin-4-ylcyclopent-2-en-1-ylidene]-2-phenylhexa-2,4-diene-1,1,3-tricarbonitrile?

The InChIKey is DTIVMDOMGZGJLE-IURVTKPMSA-N. The full InChI is InChI=1S/C40H32N8.C39H29N7O/c1-45-40(46-2)38(31-14-8-5-9-15-31)35(27-42)19-11-17-33-21-20-32(39(33)48-24-22-47(3)23-25-48)16-10-18-34(26-41)37(36(28-43)29-44)30-12-6-4-7-13-30;1-44-39(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/h4-19,36H,20-25H2,3H3;3-18,35H,19-24H2/b17-11+,18-10+,32-16?,35-19+,37-34-;16-10+,17-9+,31-15+,34-18+,36-33-.

What are the key properties of (2E,4E)-6-[3-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-2-(4-methylpiperazin-1-yl)cyclopent-2-en-1-ylidene]-2-phenylhexa-2,4-diene-1,1,3-tricarbonitrile;(2E,4E,6E)-6-[3-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-2-morpholin-4-ylcyclopent-2-en-1-ylidene]-2-phenylhexa-2,4-diene-1,1,3-tricarbonitrile?

(2E,4E)-6-[3-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-2-(4-methylpiperazin-1-yl)cyclopent-2-en-1-ylidene]-2-phenylhexa-2,4-diene-1,1,3-tricarbonitrile;(2E,4E,6E)-6-[3-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-2-morpholin-4-ylcyclopent-2-en-1-ylidene]-2-phenylhexa-2,4-diene-1,1,3-tricarbonitrile has a molecular weight of 1236.46 g/mol, XLogP of 15.32, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-6-[3-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-2-(4-methylpiperazin-1-yl)cyclopent-2-en-1-ylidene]-2-phenylhexa-2,4-diene-1,1,3-tricarbonitrile;(2E,4E,6E)-6-[3-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-2-morpholin-4-ylcyclopent-2-en-1-ylidene]-2-phenylhexa-2,4-diene-1,1,3-tricarbonitrile is sourced from PubChem (CID 91075453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).