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

C45H64N4O3Si2 — CID 123357773

IUPAC2-[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
SMILESCC1(C)CC(=CC=CC2=C(C#N)C(=C(C#N)C#N)OC2(C)C)C=C(C=Cc2ccc(N(CCO[Si](C)(C)C(C)(C)C)CCO[Si](C)(C)C(C)(C)C)cc2)C1
InChIInChI=1S/C45H64N4O3Si2/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
InChIKeyPYNHPJZBYGNOPU-UHFFFAOYSA-N
MW765.20 g/mol
LogP11.71
Rot. Bonds13

About 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

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 (PubChem CID 123357773) has the molecular formula C45H64N4O3Si2 and a molecular weight of 765.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID123357773
Molecular FormulaC45H64N4O3Si2
Molecular Weight765.20 g/mol
Exact Mass764.45
IUPAC Name2-[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
SMILESCC1(C)CC(=CC=CC2=C(C#N)C(=C(C#N)C#N)OC2(C)C)C=C(C=Cc2ccc(N(CCO[Si](C)(C)C(C)(C)C)CCO[Si](C)(C)C(C)(C)C)cc2)C1
InChIInChI=1S/C45H64N4O3Si2/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
InChIKeyPYNHPJZBYGNOPU-UHFFFAOYSA-N
XLogP11.71
TPSA102.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.20
LogP ≤ 511.71
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-[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CC(=CC=CC2=C(C#N)C(=C(C#N)C#N)OC2(C)C)C=C(C=Cc2ccc(N(CCO[Si](C)(C)C(C)(C)C)CCO[Si](C)(C)C(C)(C)C)cc2)C1.
What is the InChIKey of 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?
The InChIKey is PYNHPJZBYGNOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H64N4O3Si2/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.
What are the key properties of 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?
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 has a molecular weight of 765.20 g/mol, XLogP of 11.71, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123357773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).