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

C45H64N4O2SSi2 — CID 89366892

IUPAC2-[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
SMILESCC1(C)CC(/C=C/c2ccc(N(CCO[Si](C)(C)C(C)(C)C)CCO[Si](C)(C)C(C)(C)C)cc2)=C/C(=C/C=C/C2=C(C#N)C(=C(C#N)C#N)SC2(C)C)C1
InChIInChI=1S/C45H64N4O2SSi2/c1-42(2,3)53(11,12)50-26-24-49(25-27-51-54(13,14)43(4,5)6)38-22-20-34(21-23-38)18-19-36-28-35(29-44(7,8)30-36)16-15-17-40-39(33-48)41(37(31-46)32-47)52-45(40,9)10/h15-23,28H,24-27,29-30H2,1-14H3/b17-15+,19-18+,35-16-
InChIKeyNCFNOLAACAZIQB-ONTZPWRJSA-N
MW781.27 g/mol
LogP12.43
Rot. Bonds13

About 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

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 (PubChem CID 89366892) has the molecular formula C45H64N4O2SSi2 and a molecular weight of 781.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID89366892
Molecular FormulaC45H64N4O2SSi2
Molecular Weight781.27 g/mol
Exact Mass780.43
IUPAC Name2-[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
SMILESCC1(C)CC(/C=C/c2ccc(N(CCO[Si](C)(C)C(C)(C)C)CCO[Si](C)(C)C(C)(C)C)cc2)=C/C(=C/C=C/C2=C(C#N)C(=C(C#N)C#N)SC2(C)C)C1
InChIInChI=1S/C45H64N4O2SSi2/c1-42(2,3)53(11,12)50-26-24-49(25-27-51-54(13,14)43(4,5)6)38-22-20-34(21-23-38)18-19-36-28-35(29-44(7,8)30-36)16-15-17-40-39(33-48)41(37(31-46)32-47)52-45(40,9)10/h15-23,28H,24-27,29-30H2,1-14H3/b17-15+,19-18+,35-16-
InChIKeyNCFNOLAACAZIQB-ONTZPWRJSA-N
XLogP12.43
TPSA93.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.27
LogP ≤ 512.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CC(/C=C/c2ccc(N(CCO[Si](C)(C)C(C)(C)C)CCO[Si](C)(C)C(C)(C)C)cc2)=C/C(=C/C=C/C2=C(C#N)C(=C(C#N)C#N)SC2(C)C)C1.
What is the InChIKey of 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?
The InChIKey is NCFNOLAACAZIQB-ONTZPWRJSA-N. The full InChI is InChI=1S/C45H64N4O2SSi2/c1-42(2,3)53(11,12)50-26-24-49(25-27-51-54(13,14)43(4,5)6)38-22-20-34(21-23-38)18-19-36-28-35(29-44(7,8)30-36)16-15-17-40-39(33-48)41(37(31-46)32-47)52-45(40,9)10/h15-23,28H,24-27,29-30H2,1-14H3/b17-15+,19-18+,35-16-.
What are the key properties of 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?
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 has a molecular weight of 781.27 g/mol, XLogP of 12.43, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89366892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).