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

C50H54N9O2- — CID 91261117

IUPACbutane;[(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
SMILESCCCC.CCN.[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)c2ccc(C)cc2)CC1)c1ccc(C)cc1
InChIInChI=1S/C44H37N8O2.C4H10.C2H7N/c1-6-54-44(53)52-25-23-51(24-26-52)42-35(9-7-11-37(27-45)40(39(29-47)30-48)33-17-13-31(2)14-18-33)21-22-36(42)10-8-12-38(28-46)41(43(49-4)50-5)34-19-15-32(3)16-20-34;1-3-4-2;1-2-3/h7-20H,6,21-26H2,1-3H3;3-4H2,1-2H3;2-3H2,1H3/q-1;;/b10-8+,11-7+,35-9?,38-12+,40-37-;;
InChIKeyDTWNDNWCENVBLC-MOVXNFECSA-N
MW813.04 g/mol
LogP10.56
Rot. Bonds11

About 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

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 (PubChem CID 91261117) has the molecular formula C50H54N9O2- and a molecular weight of 813.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebutane;[(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
PubChem CID91261117
Molecular FormulaC50H54N9O2-
Molecular Weight813.04 g/mol
Exact Mass812.44
IUPAC Namebutane;[(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
SMILESCCCC.CCN.[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)c2ccc(C)cc2)CC1)c1ccc(C)cc1
InChIInChI=1S/C44H37N8O2.C4H10.C2H7N/c1-6-54-44(53)52-25-23-51(24-26-52)42-35(9-7-11-37(27-45)40(39(29-47)30-48)33-17-13-31(2)14-18-33)21-22-36(42)10-8-12-38(28-46)41(43(49-4)50-5)34-19-15-32(3)16-20-34;1-3-4-2;1-2-3/h7-20H,6,21-26H2,1-3H3;3-4H2,1-2H3;2-3H2,1H3/q-1;;/b10-8+,11-7+,35-9?,38-12+,40-37-;;
InChIKeyDTWNDNWCENVBLC-MOVXNFECSA-N
XLogP10.56
TPSA161.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.04
LogP ≤ 510.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze 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 with MolForge

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Related Compounds

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
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
[(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
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
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
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
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
ethyl 4-(4-methylbenzoyl)piperazine-1-carboxylate
CID 3146125
ethyl 4-[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108817479
ethyl 4-(2-cyano-4-methylphenyl)piperazine-1-carboxylate
CID 107928001
ethyl 4-[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108856531
ethyl 4-[4-(4-methylbenzoyl)piperazin-1-yl]benzoate
CID 113079814

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC.CCN.[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)c2ccc(C)cc2)CC1)c1ccc(C)cc1.
What is the InChIKey of 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?
The InChIKey is DTWNDNWCENVBLC-MOVXNFECSA-N. The full InChI is InChI=1S/C44H37N8O2.C4H10.C2H7N/c1-6-54-44(53)52-25-23-51(24-26-52)42-35(9-7-11-37(27-45)40(39(29-47)30-48)33-17-13-31(2)14-18-33)21-22-36(42)10-8-12-38(28-46)41(43(49-4)50-5)34-19-15-32(3)16-20-34;1-3-4-2;1-2-3/h7-20H,6,21-26H2,1-3H3;3-4H2,1-2H3;2-3H2,1H3/q-1;;/b10-8+,11-7+,35-9?,38-12+,40-37-;;.
What are the key properties of 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?
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 has a molecular weight of 813.04 g/mol, XLogP of 10.56, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91261117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).