(3Z,5E)-6-[(3E)-2-(4-formylpiperazin-1-yl)-3-[(2E,4E)-4,6,6-tricyano-5-phenylhexa-2,4-dienylidene]cyclopenten-1-yl]-2-phenylhexa-1,3,5-triene-1,1,3-tricarbonitrile

C40H30N8O — CID 88558373

IUPAC(3Z,5E)-6-[(3E)-2-(4-formylpiperazin-1-yl)-3-[(2E,4E)-4,6,6-tricyano-5-phenylhexa-2,4-dienylidene]cyclopenten-1-yl]-2-phenylhexa-1,3,5-triene-1,1,3-tricarbonitrile
SMILESN#CC(C#N)=C(/C(C#N)=C/C=C/C1=C(N2CCN(C=O)CC2)/C(=C/C=C/C(C#N)=C(\c2ccccc2)C(C#N)C#N)CC1)c1ccccc1
InChIInChI=1S/C40H30N8O/c41-23-34(38(36(25-43)26-44)30-9-3-1-4-10-30)15-7-13-32-17-18-33(40(32)48-21-19-47(29-49)20-22-48)14-8-16-35(24-42)39(37(27-45)28-46)31-11-5-2-6-12-31/h1-16,29,36H,17-22H2/b14-8+,15-7+,32-13+,35-16+,38-34-
InChIKeyHLDCMEGHXLHCKE-HHFZIMOLSA-N
MW638.74 g/mol
LogP6.44
Rot. Bonds10

About (3Z,5E)-6-[(3E)-2-(4-formylpiperazin-1-yl)-3-[(2E,4E)-4,6,6-tricyano-5-phenylhexa-2,4-dienylidene]cyclopenten-1-yl]-2-phenylhexa-1,3,5-triene-1,1,3-tricarbonitrile

(3Z,5E)-6-[(3E)-2-(4-formylpiperazin-1-yl)-3-[(2E,4E)-4,6,6-tricyano-5-phenylhexa-2,4-dienylidene]cyclopenten-1-yl]-2-phenylhexa-1,3,5-triene-1,1,3-tricarbonitrile (PubChem CID 88558373) has the molecular formula C40H30N8O and a molecular weight of 638.74 g/mol. Its IUPAC name is (3Z,5E)-6-[(3E)-2-(4-formylpiperazin-1-yl)-3-[(2E,4E)-4,6,6-tricyano-5-phenylhexa-2,4-dienylidene]cyclopenten-1-yl]-2-phenylhexa-1,3,5-triene-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name(3Z,5E)-6-[(3E)-2-(4-formylpiperazin-1-yl)-3-[(2E,4E)-4,6,6-tricyano-5-phenylhexa-2,4-dienylidene]cyclopenten-1-yl]-2-phenylhexa-1,3,5-triene-1,1,3-tricarbonitrile
PubChem CID88558373
Molecular FormulaC40H30N8O
Molecular Weight638.74 g/mol
Exact Mass638.25
IUPAC Name(3Z,5E)-6-[(3E)-2-(4-formylpiperazin-1-yl)-3-[(2E,4E)-4,6,6-tricyano-5-phenylhexa-2,4-dienylidene]cyclopenten-1-yl]-2-phenylhexa-1,3,5-triene-1,1,3-tricarbonitrile
SMILESN#CC(C#N)=C(/C(C#N)=C/C=C/C1=C(N2CCN(C=O)CC2)/C(=C/C=C/C(C#N)=C(\c2ccccc2)C(C#N)C#N)CC1)c1ccccc1
InChIInChI=1S/C40H30N8O/c41-23-34(38(36(25-43)26-44)30-9-3-1-4-10-30)15-7-13-32-17-18-33(40(32)48-21-19-47(29-49)20-22-48)14-8-16-35(24-42)39(37(27-45)28-46)31-11-5-2-6-12-31/h1-16,29,36H,17-22H2/b14-8+,15-7+,32-13+,35-16+,38-34-
InChIKeyHLDCMEGHXLHCKE-HHFZIMOLSA-N
XLogP6.44
TPSA166.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.74
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3Z,5E)-6-[(3E)-2-(4-formylpiperazin-1-yl)-3-[(2E,4E)-4,6,6-tricyano-5-phenylhexa-2,4-dienylidene]cyclopenten-1-yl]-2-phenylhexa-1,3,5-triene-1,1,3-tricarbonitrile with MolForge

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Related Compounds

(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
ethyl 4-[(5E)-2-[(1E,3Z,5E)-4,6-dicyano-6-(methylideneamino)-5-phenylhexa-1,3,5-trienyl]-5-[(2E,4E)-4,6,6-tricyano-5-phenylhexa-2,4-dienylidene]cyclopenten-1-yl]piperazine-1-carboxylate
CID 88932231
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
4-[6-[3-[5-(4-carboxyphenyl)-4,6-dicyano-6-isocyanohexa-1,3,5-trienyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]cyclopent-2-en-1-ylidene]-1,1,3-tricyanohexa-2,4-dien-2-yl]benzoic acid
CID 72591940
[(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
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
4-[6-[3-[5-(4-carboxyphenyl)-4,6-dicyano-6-isocyanohexa-1,3,5-trienyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]-1,1,3-tricyanohexa-2,4-dien-2-yl]benzoic acid
CID 72607118
N-[4-[(3Z,5E,7E)-2,4-dicyano-7-[3-[(1E,3Z,5E)-4,6-dicyano-6-isocyano-5-[4-(methanesulfonamido)phenyl]hexa-1,3,5-trienyl]-2-(4-phenylpiperazin-1-yl)cyclopent-2-en-1-ylidene]-1-iminohepta-1,3,5-trien-3-yl]phenyl]methanesulfonamide
CID 59902097
4-[6-[3-[5-(4-carboxyphenyl)-4,6-dicyano-6-isocyanohexa-1,3,5-trienyl]-2-morpholin-4-ylcyclopent-2-en-1-ylidene]-1,3-dicyano-1-isocyanohexa-2,4-dien-2-yl]benzoic acid
CID 91066842
butane;[(3Z,5E)-2,4-dicyano-7-[3-[(1E,3Z)-4-cyano-6,6-diisocyano-5-(4-methylphenyl)hexa-1,3,5-trienyl]-2-(4-ethoxycarbonylpiperazin-1-yl)cyclopent-2-en-1-ylidene]-3-(4-methylphenyl)hepta-1,3,5-trienylidene]azanide;ethanamine
CID 91261117
ethyl 4-[(5E)-2-[(1E,3Z,5E)-6-amino-4,6-dicyano-5-phenylhexa-1,3,5-trienyl]-5-(4-aminopent-4-enylidene)cyclopenten-1-yl]piperazine-1-carboxylate
CID 142970649
(Z)-2-phenylbut-2-ene-1,1,3-tricarbonitrile
CID 89036790

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-6-[(3E)-2-(4-formylpiperazin-1-yl)-3-[(2E,4E)-4,6,6-tricyano-5-phenylhexa-2,4-dienylidene]cyclopenten-1-yl]-2-phenylhexa-1,3,5-triene-1,1,3-tricarbonitrile?
The IUPAC name of (3Z,5E)-6-[(3E)-2-(4-formylpiperazin-1-yl)-3-[(2E,4E)-4,6,6-tricyano-5-phenylhexa-2,4-dienylidene]cyclopenten-1-yl]-2-phenylhexa-1,3,5-triene-1,1,3-tricarbonitrile (CID 88558373) is (3Z,5E)-6-[(3E)-2-(4-formylpiperazin-1-yl)-3-[(2E,4E)-4,6,6-tricyano-5-phenylhexa-2,4-dienylidene]cyclopenten-1-yl]-2-phenylhexa-1,3,5-triene-1,1,3-tricarbonitrile.
What is the SMILES notation for (3Z,5E)-6-[(3E)-2-(4-formylpiperazin-1-yl)-3-[(2E,4E)-4,6,6-tricyano-5-phenylhexa-2,4-dienylidene]cyclopenten-1-yl]-2-phenylhexa-1,3,5-triene-1,1,3-tricarbonitrile?
The canonical SMILES for (3Z,5E)-6-[(3E)-2-(4-formylpiperazin-1-yl)-3-[(2E,4E)-4,6,6-tricyano-5-phenylhexa-2,4-dienylidene]cyclopenten-1-yl]-2-phenylhexa-1,3,5-triene-1,1,3-tricarbonitrile is N#CC(C#N)=C(/C(C#N)=C/C=C/C1=C(N2CCN(C=O)CC2)/C(=C/C=C/C(C#N)=C(\c2ccccc2)C(C#N)C#N)CC1)c1ccccc1.
What is the InChIKey of (3Z,5E)-6-[(3E)-2-(4-formylpiperazin-1-yl)-3-[(2E,4E)-4,6,6-tricyano-5-phenylhexa-2,4-dienylidene]cyclopenten-1-yl]-2-phenylhexa-1,3,5-triene-1,1,3-tricarbonitrile?
The InChIKey is HLDCMEGHXLHCKE-HHFZIMOLSA-N. The full InChI is InChI=1S/C40H30N8O/c41-23-34(38(36(25-43)26-44)30-9-3-1-4-10-30)15-7-13-32-17-18-33(40(32)48-21-19-47(29-49)20-22-48)14-8-16-35(24-42)39(37(27-45)28-46)31-11-5-2-6-12-31/h1-16,29,36H,17-22H2/b14-8+,15-7+,32-13+,35-16+,38-34-.
What are the key properties of (3Z,5E)-6-[(3E)-2-(4-formylpiperazin-1-yl)-3-[(2E,4E)-4,6,6-tricyano-5-phenylhexa-2,4-dienylidene]cyclopenten-1-yl]-2-phenylhexa-1,3,5-triene-1,1,3-tricarbonitrile?
(3Z,5E)-6-[(3E)-2-(4-formylpiperazin-1-yl)-3-[(2E,4E)-4,6,6-tricyano-5-phenylhexa-2,4-dienylidene]cyclopenten-1-yl]-2-phenylhexa-1,3,5-triene-1,1,3-tricarbonitrile has a molecular weight of 638.74 g/mol, XLogP of 6.44, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-6-[(3E)-2-(4-formylpiperazin-1-yl)-3-[(2E,4E)-4,6,6-tricyano-5-phenylhexa-2,4-dienylidene]cyclopenten-1-yl]-2-phenylhexa-1,3,5-triene-1,1,3-tricarbonitrile is sourced from PubChem (CID 88558373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).