(2E)-2-[3-[(E)-2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]phenyl]ethenyl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-5,5-dimethylcyclohex-2-en-1-ylidene]acetonitrile

C35H58N2O2SSi2 — CID 166042857

IUPAC(2E)-2-[3-[(E)-2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]phenyl]ethenyl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-5,5-dimethylcyclohex-2-en-1-ylidene]acetonitrile
SMILESCN(CCO[Si](C)(C)C(C)(C)C)c1ccc(/C=C/C2=C(SCCO[Si](C)(C)C(C)(C)C)/C(=C/C#N)CC(C)(C)C2)cc1
InChIInChI=1S/C35H58N2O2SSi2/c1-33(2,3)41(10,11)38-23-22-37(9)31-18-15-28(16-19-31)14-17-29-26-35(7,8)27-30(20-21-36)32(29)40-25-24-39-42(12,13)34(4,5)6/h14-20H,22-27H2,1-13H3/b17-14+,30-20+
InChIKeyJNORPIXULMRBAL-FFUREIBCSA-N
MW627.10 g/mol
LogP10.44
Rot. Bonds12

About (2E)-2-[3-[(E)-2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]phenyl]ethenyl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-5,5-dimethylcyclohex-2-en-1-ylidene]acetonitrile

(2E)-2-[3-[(E)-2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]phenyl]ethenyl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-5,5-dimethylcyclohex-2-en-1-ylidene]acetonitrile (PubChem CID 166042857) has the molecular formula C35H58N2O2SSi2 and a molecular weight of 627.10 g/mol. Its IUPAC name is (2E)-2-[3-[(E)-2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]phenyl]ethenyl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-5,5-dimethylcyclohex-2-en-1-ylidene]acetonitrile.

Molecular Properties

Compound Name(2E)-2-[3-[(E)-2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]phenyl]ethenyl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-5,5-dimethylcyclohex-2-en-1-ylidene]acetonitrile
PubChem CID166042857
Molecular FormulaC35H58N2O2SSi2
Molecular Weight627.10 g/mol
Exact Mass626.38
IUPAC Name(2E)-2-[3-[(E)-2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]phenyl]ethenyl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-5,5-dimethylcyclohex-2-en-1-ylidene]acetonitrile
SMILESCN(CCO[Si](C)(C)C(C)(C)C)c1ccc(/C=C/C2=C(SCCO[Si](C)(C)C(C)(C)C)/C(=C/C#N)CC(C)(C)C2)cc1
InChIInChI=1S/C35H58N2O2SSi2/c1-33(2,3)41(10,11)38-23-22-37(9)31-18-15-28(16-19-31)14-17-29-26-35(7,8)27-30(20-21-36)32(29)40-25-24-39-42(12,13)34(4,5)6/h14-20H,22-27H2,1-13H3/b17-14+,30-20+
InChIKeyJNORPIXULMRBAL-FFUREIBCSA-N
XLogP10.44
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.10
LogP ≤ 510.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-ethylamino]phenyl]ethenyl]-2-butylsulfanyl-5,5-dimethylcyclohex-2-en-1-one
CID 131843520
N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]phenyl]ethenyl]-N-methylaniline
CID 170900396
2-[4-[(E,3E)-3-[3-[(E)-2-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-3-isocyano-5,5-dimethylthiophen-2-ylidene]propanedinitrile
CID 21305728
2-[4-[(E,3E)-3-[3-[(E)-2-[4-[2-[tert-butyl(dimethyl)silyl]ethyl-ethylamino]phenyl]ethenyl]-2-butylsulfanyl-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
CID 102395134
3-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]phenyl]prop-2-enal
CID 139740845
2-[4-[3-[3-[2-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 123357773
2-[4-[(E,3E)-3-[3-[(E)-2-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-3-cyano-5,5-dimethylthiophen-2-ylidene]propanedinitrile
CID 89366892
3-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]pyrazine-2-carbonitrile
CID 122154492
2-[4-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol
CID 22450759
4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-[3-[3-[4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyldisulfanyl]propyl]-N-methylaniline
CID 76595638
tert-butyl-dimethyl-(2-phenylsulfanylethoxy)silane
CID 11346217
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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[3-[(E)-2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]phenyl]ethenyl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-5,5-dimethylcyclohex-2-en-1-ylidene]acetonitrile?
The IUPAC name of (2E)-2-[3-[(E)-2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]phenyl]ethenyl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-5,5-dimethylcyclohex-2-en-1-ylidene]acetonitrile (CID 166042857) is (2E)-2-[3-[(E)-2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]phenyl]ethenyl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-5,5-dimethylcyclohex-2-en-1-ylidene]acetonitrile.
What is the SMILES notation for (2E)-2-[3-[(E)-2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]phenyl]ethenyl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-5,5-dimethylcyclohex-2-en-1-ylidene]acetonitrile?
The canonical SMILES for (2E)-2-[3-[(E)-2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]phenyl]ethenyl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-5,5-dimethylcyclohex-2-en-1-ylidene]acetonitrile is CN(CCO[Si](C)(C)C(C)(C)C)c1ccc(/C=C/C2=C(SCCO[Si](C)(C)C(C)(C)C)/C(=C/C#N)CC(C)(C)C2)cc1.
What is the InChIKey of (2E)-2-[3-[(E)-2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]phenyl]ethenyl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-5,5-dimethylcyclohex-2-en-1-ylidene]acetonitrile?
The InChIKey is JNORPIXULMRBAL-FFUREIBCSA-N. The full InChI is InChI=1S/C35H58N2O2SSi2/c1-33(2,3)41(10,11)38-23-22-37(9)31-18-15-28(16-19-31)14-17-29-26-35(7,8)27-30(20-21-36)32(29)40-25-24-39-42(12,13)34(4,5)6/h14-20H,22-27H2,1-13H3/b17-14+,30-20+.
What are the key properties of (2E)-2-[3-[(E)-2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]phenyl]ethenyl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-5,5-dimethylcyclohex-2-en-1-ylidene]acetonitrile?
(2E)-2-[3-[(E)-2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]phenyl]ethenyl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-5,5-dimethylcyclohex-2-en-1-ylidene]acetonitrile has a molecular weight of 627.10 g/mol, XLogP of 10.44, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[3-[(E)-2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]phenyl]ethenyl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-5,5-dimethylcyclohex-2-en-1-ylidene]acetonitrile is sourced from PubChem (CID 166042857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).