2-[4-[4-[(E)-2-[(3E)-3-[(E)-3-[5-(dicyanomethylidene)-4-isocyano-2-methyl-2-phenylfuran-3-yl]prop-2-enylidene]-2-[2-[3,5-di(prop-2-enoyloxy)benzoyl]oxyethylsulfanyl]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-[4-(dimethylamino)phenyl]anilino]-N-ethylanilino]ethyl 3,5-di(prop-2-enoyloxy)benzoate

C80H72N6O13S — CID 165034522

About 2-[4-[4-[(E)-2-[(3E)-3-[(E)-3-[5-(dicyanomethylidene)-4-isocyano-2-methyl-2-phenylfuran-3-yl]prop-2-enylidene]-2-[2-[3,5-di(prop-2-enoyloxy)benzoyl]oxyethylsulfanyl]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-[4-(dimethylamino)phenyl]anilino]-N-ethylanilino]ethyl 3,5-di(prop-2-enoyloxy)benzoate

2-[4-[4-[(E)-2-[(3E)-3-[(E)-3-[5-(dicyanomethylidene)-4-isocyano-2-methyl-2-phenylfuran-3-yl]prop-2-enylidene]-2-[2-[3,5-di(prop-2-enoyloxy)benzoyl]oxyethylsulfanyl]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-[4-(dimethylamino)phenyl]anilino]-N-ethylanilino]ethyl 3,5-di(prop-2-enoyloxy)benzoate (PubChem CID 165034522) has the molecular formula C80H72N6O13S and a molecular weight of 1357.55 g/mol. Its IUPAC name is 2-[4-[4-[(E)-2-[(3E)-3-[(E)-3-[5-(dicyanomethylidene)-4-isocyano-2-methyl-2-phenylfuran-3-yl]prop-2-enylidene]-2-[2-[3,5-di(prop-2-enoyloxy)benzoyl]oxyethylsulfanyl]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-[4-(dimethylamino)phenyl]anilino]-N-ethylanilino]ethyl 3,5-di(prop-2-enoyloxy)benzoate.

Molecular Properties

• Compound Name: 2-[4-[4-[(E)-2-[(3E)-3-[(E)-3-[5-(dicyanomethylidene)-4-isocyano-2-methyl-2-phenylfuran-3-yl]prop-2-enylidene]-2-[2-[3,5-di(prop-2-enoyloxy)benzoyl]oxyethylsulfanyl]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-[4-(dimethylamino)phenyl]anilino]-N-ethylanilino]ethyl 3,5-di(prop-2-enoyloxy)benzoate
• PubChem CID: 165034522
• Molecular Formula: C80H72N6O13S
• Molecular Weight: 1357.55 g/mol
• Exact Mass: 1356.49
• IUPAC Name: 2-[4-[4-[(E)-2-[(3E)-3-[(E)-3-[5-(dicyanomethylidene)-4-isocyano-2-methyl-2-phenylfuran-3-yl]prop-2-enylidene]-2-[2-[3,5-di(prop-2-enoyloxy)benzoyl]oxyethylsulfanyl]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-[4-(dimethylamino)phenyl]anilino]-N-ethylanilino]ethyl 3,5-di(prop-2-enoyloxy)benzoate
• SMILES: [C-]#[N+]C1=C(/C=C/C=C2\CC(C)(C)CC(/C=C/c3ccc(N(c4ccc(N(C)C)cc4)c4ccc(N(CC)CCOC(=O)c5cc(OC(=O)C=C)cc(OC(=O)C=C)c5)cc4)cc3)=C2SCCOC(=O)c2cc(OC(=O)C=C)cc(OC(=O)C=C)c2)C(C)(c2ccccc2)OC1=C(C#N)C#N
• InChI: InChI=1S/C80H72N6O13S/c1-12-70(87)95-65-43-56(44-66(47-65)96-71(88)13-2)77(91)93-40-39-85(16-5)61-33-37-64(38-34-61)86(63-35-31-60(32-36-63)84(10)11)62-29-26-53(27-30-62)25-28-55-50-79(6,7)49-54(21-20-24-69-74(83-9)75(58(51-81)52-82)99-80(69,8)59-22-18-17-19-23-59)76(55)100-42-41-94-78(92)57-45-67(97-72(89)14-3)48-68(46-57)98-73(90)15-4/h12-15,17-38,43-48H,1-4,16,39-42,49-50H2,5-8,10-11H3/b24-20+,28-25+,54-21+
• InChIKey: CQKTVXXYNYDIMQ-IOOAXPRPSA-N
• XLogP: 15.85
• TPSA: 228.69 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 28
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1357.55
LogP ≤ 5	15.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(E)-2-[(3E)-3-[(E)-3-[5-(dicyanomethylidene)-4-isocyano-2-methyl-2-phenylfuran-3-yl]prop-2-enylidene]-2-[2-[3,5-di(prop-2-enoyloxy)benzoyl]oxyethylsulfanyl]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-[4-(dimethylamino)phenyl]anilino]-N-ethylanilino]ethyl 3,5-di(prop-2-enoyloxy)benzoate?

The IUPAC name of 2-[4-[4-[(E)-2-[(3E)-3-[(E)-3-[5-(dicyanomethylidene)-4-isocyano-2-methyl-2-phenylfuran-3-yl]prop-2-enylidene]-2-[2-[3,5-di(prop-2-enoyloxy)benzoyl]oxyethylsulfanyl]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-[4-(dimethylamino)phenyl]anilino]-N-ethylanilino]ethyl 3,5-di(prop-2-enoyloxy)benzoate (CID 165034522) is 2-[4-[4-[(E)-2-[(3E)-3-[(E)-3-[5-(dicyanomethylidene)-4-isocyano-2-methyl-2-phenylfuran-3-yl]prop-2-enylidene]-2-[2-[3,5-di(prop-2-enoyloxy)benzoyl]oxyethylsulfanyl]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-[4-(dimethylamino)phenyl]anilino]-N-ethylanilino]ethyl 3,5-di(prop-2-enoyloxy)benzoate.

What is the SMILES notation for 2-[4-[4-[(E)-2-[(3E)-3-[(E)-3-[5-(dicyanomethylidene)-4-isocyano-2-methyl-2-phenylfuran-3-yl]prop-2-enylidene]-2-[2-[3,5-di(prop-2-enoyloxy)benzoyl]oxyethylsulfanyl]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-[4-(dimethylamino)phenyl]anilino]-N-ethylanilino]ethyl 3,5-di(prop-2-enoyloxy)benzoate?

The canonical SMILES for 2-[4-[4-[(E)-2-[(3E)-3-[(E)-3-[5-(dicyanomethylidene)-4-isocyano-2-methyl-2-phenylfuran-3-yl]prop-2-enylidene]-2-[2-[3,5-di(prop-2-enoyloxy)benzoyl]oxyethylsulfanyl]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-[4-(dimethylamino)phenyl]anilino]-N-ethylanilino]ethyl 3,5-di(prop-2-enoyloxy)benzoate is [C-]#[N+]C1=C(/C=C/C=C2\CC(C)(C)CC(/C=C/c3ccc(N(c4ccc(N(C)C)cc4)c4ccc(N(CC)CCOC(=O)c5cc(OC(=O)C=C)cc(OC(=O)C=C)c5)cc4)cc3)=C2SCCOC(=O)c2cc(OC(=O)C=C)cc(OC(=O)C=C)c2)C(C)(c2ccccc2)OC1=C(C#N)C#N.

What is the InChIKey of 2-[4-[4-[(E)-2-[(3E)-3-[(E)-3-[5-(dicyanomethylidene)-4-isocyano-2-methyl-2-phenylfuran-3-yl]prop-2-enylidene]-2-[2-[3,5-di(prop-2-enoyloxy)benzoyl]oxyethylsulfanyl]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-[4-(dimethylamino)phenyl]anilino]-N-ethylanilino]ethyl 3,5-di(prop-2-enoyloxy)benzoate?

The InChIKey is CQKTVXXYNYDIMQ-IOOAXPRPSA-N. The full InChI is InChI=1S/C80H72N6O13S/c1-12-70(87)95-65-43-56(44-66(47-65)96-71(88)13-2)77(91)93-40-39-85(16-5)61-33-37-64(38-34-61)86(63-35-31-60(32-36-63)84(10)11)62-29-26-53(27-30-62)25-28-55-50-79(6,7)49-54(21-20-24-69-74(83-9)75(58(51-81)52-82)99-80(69,8)59-22-18-17-19-23-59)76(55)100-42-41-94-78(92)57-45-67(97-72(89)14-3)48-68(46-57)98-73(90)15-4/h12-15,17-38,43-48H,1-4,16,39-42,49-50H2,5-8,10-11H3/b24-20+,28-25+,54-21+.

What are the key properties of 2-[4-[4-[(E)-2-[(3E)-3-[(E)-3-[5-(dicyanomethylidene)-4-isocyano-2-methyl-2-phenylfuran-3-yl]prop-2-enylidene]-2-[2-[3,5-di(prop-2-enoyloxy)benzoyl]oxyethylsulfanyl]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-[4-(dimethylamino)phenyl]anilino]-N-ethylanilino]ethyl 3,5-di(prop-2-enoyloxy)benzoate?

2-[4-[4-[(E)-2-[(3E)-3-[(E)-3-[5-(dicyanomethylidene)-4-isocyano-2-methyl-2-phenylfuran-3-yl]prop-2-enylidene]-2-[2-[3,5-di(prop-2-enoyloxy)benzoyl]oxyethylsulfanyl]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-[4-(dimethylamino)phenyl]anilino]-N-ethylanilino]ethyl 3,5-di(prop-2-enoyloxy)benzoate has a molecular weight of 1357.55 g/mol, XLogP of 15.85, 28 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[(E)-2-[(3E)-3-[(E)-3-[5-(dicyanomethylidene)-4-isocyano-2-methyl-2-phenylfuran-3-yl]prop-2-enylidene]-2-[2-[3,5-di(prop-2-enoyloxy)benzoyl]oxyethylsulfanyl]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-[4-(dimethylamino)phenyl]anilino]-N-ethylanilino]ethyl 3,5-di(prop-2-enoyloxy)benzoate is sourced from PubChem (CID 165034522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).