ethyl 4-[2-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-5-[(2E,4Z)-4,6-dicyano-7-imino-5-phenylhepta-2,4,6-trienylidene]cyclopenten-1-yl]piperazine-1-carboxylate

C42H34N8O2 — CID 91117944

About ethyl 4-[2-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-5-[(2E,4Z)-4,6-dicyano-7-imino-5-phenylhepta-2,4,6-trienylidene]cyclopenten-1-yl]piperazine-1-carboxylate

ethyl 4-[2-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-5-[(2E,4Z)-4,6-dicyano-7-imino-5-phenylhepta-2,4,6-trienylidene]cyclopenten-1-yl]piperazine-1-carboxylate (PubChem CID 91117944) has the molecular formula C42H34N8O2 and a molecular weight of 682.79 g/mol. Its IUPAC name is ethyl 4-[2-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-5-[(2E,4Z)-4,6-dicyano-7-imino-5-phenylhepta-2,4,6-trienylidene]cyclopenten-1-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-5-[(2E,4Z)-4,6-dicyano-7-imino-5-phenylhepta-2,4,6-trienylidene]cyclopenten-1-yl]piperazine-1-carboxylate
• PubChem CID: 91117944
• Molecular Formula: C42H34N8O2
• Molecular Weight: 682.79 g/mol
• Exact Mass: 682.28
• IUPAC Name: ethyl 4-[2-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-5-[(2E,4Z)-4,6-dicyano-7-imino-5-phenylhepta-2,4,6-trienylidene]cyclopenten-1-yl]piperazine-1-carboxylate
• SMILES: [C-]#[N+]C([N+]#[C-])=C(/C(C#N)=C/C=C/C1=C(N2CCN(C(=O)OCC)CC2)C(=C/C=C/C(C#N)=C(/C(=C=N)C#N)c2ccccc2)CC1)c1ccccc1
• InChI: InChI=1S/C42H34N8O2/c1-4-52-42(51)50-25-23-49(24-26-50)40-33(17-11-19-35(27-43)38(37(29-45)30-46)31-13-7-5-8-14-31)21-22-34(40)18-12-20-36(28-44)39(41(47-2)48-3)32-15-9-6-10-16-32/h5-20,45H,4,21-26H2,1H3/b18-12+,19-11+,33-17?,36-20+,38-35-
• InChIKey: IBMBRFKHANQXRR-ZKHFRXFPSA-N
• XLogP: 8.18
• TPSA: 136.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.79
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 ethyl 4-[2-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-5-[(2E,4Z)-4,6-dicyano-7-imino-5-phenylhepta-2,4,6-trienylidene]cyclopenten-1-yl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[2-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-5-[(2E,4Z)-4,6-dicyano-7-imino-5-phenylhepta-2,4,6-trienylidene]cyclopenten-1-yl]piperazine-1-carboxylate (CID 91117944) is ethyl 4-[2-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-5-[(2E,4Z)-4,6-dicyano-7-imino-5-phenylhepta-2,4,6-trienylidene]cyclopenten-1-yl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[2-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-5-[(2E,4Z)-4,6-dicyano-7-imino-5-phenylhepta-2,4,6-trienylidene]cyclopenten-1-yl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[2-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-5-[(2E,4Z)-4,6-dicyano-7-imino-5-phenylhepta-2,4,6-trienylidene]cyclopenten-1-yl]piperazine-1-carboxylate is [C-]#[N+]C([N+]#[C-])=C(/C(C#N)=C/C=C/C1=C(N2CCN(C(=O)OCC)CC2)C(=C/C=C/C(C#N)=C(/C(=C=N)C#N)c2ccccc2)CC1)c1ccccc1.

What is the InChIKey of ethyl 4-[2-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-5-[(2E,4Z)-4,6-dicyano-7-imino-5-phenylhepta-2,4,6-trienylidene]cyclopenten-1-yl]piperazine-1-carboxylate?

The InChIKey is IBMBRFKHANQXRR-ZKHFRXFPSA-N. The full InChI is InChI=1S/C42H34N8O2/c1-4-52-42(51)50-25-23-49(24-26-50)40-33(17-11-19-35(27-43)38(37(29-45)30-46)31-13-7-5-8-14-31)21-22-34(40)18-12-20-36(28-44)39(41(47-2)48-3)32-15-9-6-10-16-32/h5-20,45H,4,21-26H2,1H3/b18-12+,19-11+,33-17?,36-20+,38-35-.

What are the key properties of ethyl 4-[2-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-5-[(2E,4Z)-4,6-dicyano-7-imino-5-phenylhepta-2,4,6-trienylidene]cyclopenten-1-yl]piperazine-1-carboxylate?

ethyl 4-[2-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-5-[(2E,4Z)-4,6-dicyano-7-imino-5-phenylhepta-2,4,6-trienylidene]cyclopenten-1-yl]piperazine-1-carboxylate has a molecular weight of 682.79 g/mol, XLogP of 8.18, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-5-[(2E,4Z)-4,6-dicyano-7-imino-5-phenylhepta-2,4,6-trienylidene]cyclopenten-1-yl]piperazine-1-carboxylate is sourced from PubChem (CID 91117944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).