4-[(2E,4E,6E)-6-[3-[(1E,3Z,5E)-5-(4-carboxyphenyl)-4,6-dicyano-6-isocyanohexa-1,3,5-trienyl]-2-(4-phenylpiperazin-1-yl)cyclopent-2-en-1-ylidene]-1,1,3-tricyanohexa-2,4-dien-2-yl]benzoic acid

C47H34N8O4 — CID 59959394

IUPAC4-[(2E,4E,6E)-6-[3-[(1E,3Z,5E)-5-(4-carboxyphenyl)-4,6-dicyano-6-isocyanohexa-1,3,5-trienyl]-2-(4-phenylpiperazin-1-yl)cyclopent-2-en-1-ylidene]-1,1,3-tricyanohexa-2,4-dien-2-yl]benzoic acid
SMILES[C-]#[N+]/C(C#N)=C(C(/C#N)=C/C=C/C1=C(N2CCN(c3ccccc3)CC2)/C(=C/C=C/C(C#N)=C(\c2ccc(C(=O)O)cc2)C(C#N)C#N)CC1)\c1ccc(C(=O)O)cc1
InChIInChI=1S/C47H34N8O4/c1-53-42(31-52)44(33-15-21-37(22-16-33)47(58)59)39(28-49)10-6-8-35-18-17-34(45(35)55-25-23-54(24-26-55)41-11-3-2-4-12-41)7-5-9-38(27-48)43(40(29-50)30-51)32-13-19-36(20-14-32)46(56)57/h2-16,19-22,40H,17-18,23-26H2,(H,56,57)(H,58,59)/b8-6+,9-5+,34-7+,39-10+,43-38-,44-42+
InChIKeyWLGMUDJYAIHLGL-OMFQJXNNSA-N
MW774.84 g/mol
LogP8.24
Rot. Bonds12

About 4-[(2E,4E,6E)-6-[3-[(1E,3Z,5E)-5-(4-carboxyphenyl)-4,6-dicyano-6-isocyanohexa-1,3,5-trienyl]-2-(4-phenylpiperazin-1-yl)cyclopent-2-en-1-ylidene]-1,1,3-tricyanohexa-2,4-dien-2-yl]benzoic acid

4-[(2E,4E,6E)-6-[3-[(1E,3Z,5E)-5-(4-carboxyphenyl)-4,6-dicyano-6-isocyanohexa-1,3,5-trienyl]-2-(4-phenylpiperazin-1-yl)cyclopent-2-en-1-ylidene]-1,1,3-tricyanohexa-2,4-dien-2-yl]benzoic acid (PubChem CID 59959394) has the molecular formula C47H34N8O4 and a molecular weight of 774.84 g/mol. Its IUPAC name is 4-[(2E,4E,6E)-6-[3-[(1E,3Z,5E)-5-(4-carboxyphenyl)-4,6-dicyano-6-isocyanohexa-1,3,5-trienyl]-2-(4-phenylpiperazin-1-yl)cyclopent-2-en-1-ylidene]-1,1,3-tricyanohexa-2,4-dien-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2E,4E,6E)-6-[3-[(1E,3Z,5E)-5-(4-carboxyphenyl)-4,6-dicyano-6-isocyanohexa-1,3,5-trienyl]-2-(4-phenylpiperazin-1-yl)cyclopent-2-en-1-ylidene]-1,1,3-tricyanohexa-2,4-dien-2-yl]benzoic acid
PubChem CID59959394
Molecular FormulaC47H34N8O4
Molecular Weight774.84 g/mol
Exact Mass774.27
IUPAC Name4-[(2E,4E,6E)-6-[3-[(1E,3Z,5E)-5-(4-carboxyphenyl)-4,6-dicyano-6-isocyanohexa-1,3,5-trienyl]-2-(4-phenylpiperazin-1-yl)cyclopent-2-en-1-ylidene]-1,1,3-tricyanohexa-2,4-dien-2-yl]benzoic acid
SMILES[C-]#[N+]/C(C#N)=C(C(/C#N)=C/C=C/C1=C(N2CCN(c3ccccc3)CC2)/C(=C/C=C/C(C#N)=C(\c2ccc(C(=O)O)cc2)C(C#N)C#N)CC1)\c1ccc(C(=O)O)cc1
InChIInChI=1S/C47H34N8O4/c1-53-42(31-52)44(33-15-21-37(22-16-33)47(58)59)39(28-49)10-6-8-35-18-17-34(45(35)55-25-23-54(24-26-55)41-11-3-2-4-12-41)7-5-9-38(27-48)43(40(29-50)30-51)32-13-19-36(20-14-32)46(56)57/h2-16,19-22,40H,17-18,23-26H2,(H,56,57)(H,58,59)/b8-6+,9-5+,34-7+,39-10+,43-38-,44-42+
InChIKeyWLGMUDJYAIHLGL-OMFQJXNNSA-N
XLogP8.24
TPSA204.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.84
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2E,4E,6E)-6-[3-[(1E,3Z,5E)-5-(4-carboxyphenyl)-4,6-dicyano-6-isocyanohexa-1,3,5-trienyl]-2-(4-phenylpiperazin-1-yl)cyclopent-2-en-1-ylidene]-1,1,3-tricyanohexa-2,4-dien-2-yl]benzoic acid?
The IUPAC name of 4-[(2E,4E,6E)-6-[3-[(1E,3Z,5E)-5-(4-carboxyphenyl)-4,6-dicyano-6-isocyanohexa-1,3,5-trienyl]-2-(4-phenylpiperazin-1-yl)cyclopent-2-en-1-ylidene]-1,1,3-tricyanohexa-2,4-dien-2-yl]benzoic acid (CID 59959394) is 4-[(2E,4E,6E)-6-[3-[(1E,3Z,5E)-5-(4-carboxyphenyl)-4,6-dicyano-6-isocyanohexa-1,3,5-trienyl]-2-(4-phenylpiperazin-1-yl)cyclopent-2-en-1-ylidene]-1,1,3-tricyanohexa-2,4-dien-2-yl]benzoic acid.
What is the SMILES notation for 4-[(2E,4E,6E)-6-[3-[(1E,3Z,5E)-5-(4-carboxyphenyl)-4,6-dicyano-6-isocyanohexa-1,3,5-trienyl]-2-(4-phenylpiperazin-1-yl)cyclopent-2-en-1-ylidene]-1,1,3-tricyanohexa-2,4-dien-2-yl]benzoic acid?
The canonical SMILES for 4-[(2E,4E,6E)-6-[3-[(1E,3Z,5E)-5-(4-carboxyphenyl)-4,6-dicyano-6-isocyanohexa-1,3,5-trienyl]-2-(4-phenylpiperazin-1-yl)cyclopent-2-en-1-ylidene]-1,1,3-tricyanohexa-2,4-dien-2-yl]benzoic acid is [C-]#[N+]/C(C#N)=C(C(/C#N)=C/C=C/C1=C(N2CCN(c3ccccc3)CC2)/C(=C/C=C/C(C#N)=C(\c2ccc(C(=O)O)cc2)C(C#N)C#N)CC1)\c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2E,4E,6E)-6-[3-[(1E,3Z,5E)-5-(4-carboxyphenyl)-4,6-dicyano-6-isocyanohexa-1,3,5-trienyl]-2-(4-phenylpiperazin-1-yl)cyclopent-2-en-1-ylidene]-1,1,3-tricyanohexa-2,4-dien-2-yl]benzoic acid?
The InChIKey is WLGMUDJYAIHLGL-OMFQJXNNSA-N. The full InChI is InChI=1S/C47H34N8O4/c1-53-42(31-52)44(33-15-21-37(22-16-33)47(58)59)39(28-49)10-6-8-35-18-17-34(45(35)55-25-23-54(24-26-55)41-11-3-2-4-12-41)7-5-9-38(27-48)43(40(29-50)30-51)32-13-19-36(20-14-32)46(56)57/h2-16,19-22,40H,17-18,23-26H2,(H,56,57)(H,58,59)/b8-6+,9-5+,34-7+,39-10+,43-38-,44-42+.
What are the key properties of 4-[(2E,4E,6E)-6-[3-[(1E,3Z,5E)-5-(4-carboxyphenyl)-4,6-dicyano-6-isocyanohexa-1,3,5-trienyl]-2-(4-phenylpiperazin-1-yl)cyclopent-2-en-1-ylidene]-1,1,3-tricyanohexa-2,4-dien-2-yl]benzoic acid?
4-[(2E,4E,6E)-6-[3-[(1E,3Z,5E)-5-(4-carboxyphenyl)-4,6-dicyano-6-isocyanohexa-1,3,5-trienyl]-2-(4-phenylpiperazin-1-yl)cyclopent-2-en-1-ylidene]-1,1,3-tricyanohexa-2,4-dien-2-yl]benzoic acid has a molecular weight of 774.84 g/mol, XLogP of 8.24, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E,4E,6E)-6-[3-[(1E,3Z,5E)-5-(4-carboxyphenyl)-4,6-dicyano-6-isocyanohexa-1,3,5-trienyl]-2-(4-phenylpiperazin-1-yl)cyclopent-2-en-1-ylidene]-1,1,3-tricyanohexa-2,4-dien-2-yl]benzoic acid is sourced from PubChem (CID 59959394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).