[4-(N-[4-[[4-[(E)-2-[(3Z)-3-[cyano(isocyano)methylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]diazenyl]phenyl]anilino)phenyl]methyl N-[3-[methyl-di(propan-2-yloxy)silyl]propyl]carbamate

C49H56N6O4Si — CID 59211403

IUPAC[4-(N-[4-[[4-[(E)-2-[(3Z)-3-[cyano(isocyano)methylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]diazenyl]phenyl]anilino)phenyl]methyl N-[3-[methyl-di(propan-2-yloxy)silyl]propyl]carbamate
SMILES[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(/N=N/c3ccc(N(c4ccccc4)c4ccc(COC(=O)NCCC[Si](C)(OC(C)C)OC(C)C)cc4)cc3)cc2)CC(C)(C)C1
InChIInChI=1S/C49H56N6O4Si/c1-36(2)58-60(8,59-37(3)4)30-12-29-52-48(56)57-35-39-19-25-45(26-20-39)55(44-13-10-9-11-14-44)46-27-23-43(24-28-46)54-53-42-21-17-38(18-22-42)15-16-40-31-41(47(34-50)51-7)33-49(5,6)32-40/h9-11,13-28,31,36-37H,12,29-30,32-33,35H2,1-6,8H3,(H,52,56)/b16-15+,47-41+,54-53+
InChIKeyKDVWQLPVYUNYRC-ZQNZQLAESA-N
MW821.11 g/mol
LogP13.57
Rot. Bonds17

About [4-(N-[4-[[4-[(E)-2-[(3Z)-3-[cyano(isocyano)methylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]diazenyl]phenyl]anilino)phenyl]methyl N-[3-[methyl-di(propan-2-yloxy)silyl]propyl]carbamate

[4-(N-[4-[[4-[(E)-2-[(3Z)-3-[cyano(isocyano)methylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]diazenyl]phenyl]anilino)phenyl]methyl N-[3-[methyl-di(propan-2-yloxy)silyl]propyl]carbamate (PubChem CID 59211403) has the molecular formula C49H56N6O4Si and a molecular weight of 821.11 g/mol. Its IUPAC name is [4-(N-[4-[[4-[(E)-2-[(3Z)-3-[cyano(isocyano)methylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]diazenyl]phenyl]anilino)phenyl]methyl N-[3-[methyl-di(propan-2-yloxy)silyl]propyl]carbamate.

Molecular Properties

Compound Name[4-(N-[4-[[4-[(E)-2-[(3Z)-3-[cyano(isocyano)methylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]diazenyl]phenyl]anilino)phenyl]methyl N-[3-[methyl-di(propan-2-yloxy)silyl]propyl]carbamate
PubChem CID59211403
Molecular FormulaC49H56N6O4Si
Molecular Weight821.11 g/mol
Exact Mass820.41
IUPAC Name[4-(N-[4-[[4-[(E)-2-[(3Z)-3-[cyano(isocyano)methylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]diazenyl]phenyl]anilino)phenyl]methyl N-[3-[methyl-di(propan-2-yloxy)silyl]propyl]carbamate
SMILES[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(/N=N/c3ccc(N(c4ccccc4)c4ccc(COC(=O)NCCC[Si](C)(OC(C)C)OC(C)C)cc4)cc3)cc2)CC(C)(C)C1
InChIInChI=1S/C49H56N6O4Si/c1-36(2)58-60(8,59-37(3)4)30-12-29-52-48(56)57-35-39-19-25-45(26-20-39)55(44-13-10-9-11-14-44)46-27-23-43(24-28-46)54-53-42-21-17-38(18-22-42)15-16-40-31-41(47(34-50)51-7)33-49(5,6)32-40/h9-11,13-28,31,36-37H,12,29-30,32-33,35H2,1-6,8H3,(H,52,56)/b16-15+,47-41+,54-53+
InChIKeyKDVWQLPVYUNYRC-ZQNZQLAESA-N
XLogP13.57
TPSA112.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.11
LogP ≤ 513.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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': 'diazo_group', 'substructure': 'N/A'}

Analyze [4-(N-[4-[[4-[(E)-2-[(3Z)-3-[cyano(isocyano)methylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]diazenyl]phenyl]anilino)phenyl]methyl N-[3-[methyl-di(propan-2-yloxy)silyl]propyl]carbamate with MolForge

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Related Compounds

2-[3-[(E)-2-[4-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]anilino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 102145224
[4-(N-phenylanilino)phenyl]methyl N-(3-triethoxysilylpropyl)carbamate
CID 20771518
2-[3-[(E)-2-[4-(N-[4-[[3-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-5-(dicyanomethylidene)-1-methylcyclohex-3-en-1-yl]methyl]phenyl]anilino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 154991976
2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 6024327
2-[5,5-dimethyl-3-[(E)-2-(4-phenylsulfanylphenyl)ethenyl]cyclohex-2-en-1-ylidene]propanedinitrile
CID 102309523
[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methyl N-(3-triethoxysilylpropyl)carbamate
CID 59065485
[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl] trifluoromethanesulfonate
CID 168679658
2-[2-tert-butyl-6-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
CID 76646204
2-[3-[(E)-2-[4-(2-hydroxyethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 101240822
benzyl N-(4-isocyanobutyl)carbamate
CID 66524029
(2Z)-2-[6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[6-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-[4-(4-methoxy-N-methylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-methylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile
CID 158847947
benzyl N-[4-(4-propylphenyl)but-3-enyl]carbamate
CID 170493851

Frequently Asked Questions

What is the IUPAC name of [4-(N-[4-[[4-[(E)-2-[(3Z)-3-[cyano(isocyano)methylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]diazenyl]phenyl]anilino)phenyl]methyl N-[3-[methyl-di(propan-2-yloxy)silyl]propyl]carbamate?
The IUPAC name of [4-(N-[4-[[4-[(E)-2-[(3Z)-3-[cyano(isocyano)methylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]diazenyl]phenyl]anilino)phenyl]methyl N-[3-[methyl-di(propan-2-yloxy)silyl]propyl]carbamate (CID 59211403) is [4-(N-[4-[[4-[(E)-2-[(3Z)-3-[cyano(isocyano)methylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]diazenyl]phenyl]anilino)phenyl]methyl N-[3-[methyl-di(propan-2-yloxy)silyl]propyl]carbamate.
What is the SMILES notation for [4-(N-[4-[[4-[(E)-2-[(3Z)-3-[cyano(isocyano)methylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]diazenyl]phenyl]anilino)phenyl]methyl N-[3-[methyl-di(propan-2-yloxy)silyl]propyl]carbamate?
The canonical SMILES for [4-(N-[4-[[4-[(E)-2-[(3Z)-3-[cyano(isocyano)methylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]diazenyl]phenyl]anilino)phenyl]methyl N-[3-[methyl-di(propan-2-yloxy)silyl]propyl]carbamate is [C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(/N=N/c3ccc(N(c4ccccc4)c4ccc(COC(=O)NCCC[Si](C)(OC(C)C)OC(C)C)cc4)cc3)cc2)CC(C)(C)C1.
What is the InChIKey of [4-(N-[4-[[4-[(E)-2-[(3Z)-3-[cyano(isocyano)methylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]diazenyl]phenyl]anilino)phenyl]methyl N-[3-[methyl-di(propan-2-yloxy)silyl]propyl]carbamate?
The InChIKey is KDVWQLPVYUNYRC-ZQNZQLAESA-N. The full InChI is InChI=1S/C49H56N6O4Si/c1-36(2)58-60(8,59-37(3)4)30-12-29-52-48(56)57-35-39-19-25-45(26-20-39)55(44-13-10-9-11-14-44)46-27-23-43(24-28-46)54-53-42-21-17-38(18-22-42)15-16-40-31-41(47(34-50)51-7)33-49(5,6)32-40/h9-11,13-28,31,36-37H,12,29-30,32-33,35H2,1-6,8H3,(H,52,56)/b16-15+,47-41+,54-53+.
What are the key properties of [4-(N-[4-[[4-[(E)-2-[(3Z)-3-[cyano(isocyano)methylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]diazenyl]phenyl]anilino)phenyl]methyl N-[3-[methyl-di(propan-2-yloxy)silyl]propyl]carbamate?
[4-(N-[4-[[4-[(E)-2-[(3Z)-3-[cyano(isocyano)methylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]diazenyl]phenyl]anilino)phenyl]methyl N-[3-[methyl-di(propan-2-yloxy)silyl]propyl]carbamate has a molecular weight of 821.11 g/mol, XLogP of 13.57, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(N-[4-[[4-[(E)-2-[(3Z)-3-[cyano(isocyano)methylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]diazenyl]phenyl]anilino)phenyl]methyl N-[3-[methyl-di(propan-2-yloxy)silyl]propyl]carbamate is sourced from PubChem (CID 59211403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).