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

C45H64N4O2SSi2 — CID 21305728

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-isocyano-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-isocyano-5,5-dimethylthiophen-2-ylidene]propanedinitrile (PubChem CID 21305728) 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-isocyano-5,5-dimethylthiophen-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 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
• PubChem CID: 21305728
• Molecular Formula: C45H64N4O2SSi2
• Molecular Weight: 781.27 g/mol
• Exact Mass: 780.43
• IUPAC Name: 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
• SMILES: [C-]#[N+]C1=C(/C=C/C=C2/C=C(/C=C/c3ccc(N(CCO[Si](C)(C)C(C)(C)C)CCO[Si](C)(C)C(C)(C)C)cc3)CC(C)(C)C2)C(C)(C)SC1=C(C#N)C#N
• InChI: InChI=1S/C45H64N4O2SSi2/c1-42(2,3)53(12,13)50-27-25-49(26-28-51-54(14,15)43(4,5)6)38-23-21-34(22-24-38)19-20-36-29-35(30-44(7,8)31-36)17-16-18-39-40(48-11)41(37(32-46)33-47)52-45(39,9)10/h16-24,29H,25-28,30-31H2,1-10,12-15H3/b18-16+,20-19+,35-17-
• InChIKey: MCVMHCQFLCCEQU-AZRSRYTMSA-N
• XLogP: 12.78
• TPSA: 73.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.27
LogP ≤ 5	12.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

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-isocyano-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-isocyano-5,5-dimethylthiophen-2-ylidene]propanedinitrile (CID 21305728) 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-isocyano-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-isocyano-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-isocyano-5,5-dimethylthiophen-2-ylidene]propanedinitrile is [C-]#[N+]C1=C(/C=C/C=C2/C=C(/C=C/c3ccc(N(CCO[Si](C)(C)C(C)(C)C)CCO[Si](C)(C)C(C)(C)C)cc3)CC(C)(C)C2)C(C)(C)SC1=C(C#N)C#N.

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-isocyano-5,5-dimethylthiophen-2-ylidene]propanedinitrile?

The InChIKey is MCVMHCQFLCCEQU-AZRSRYTMSA-N. The full InChI is InChI=1S/C45H64N4O2SSi2/c1-42(2,3)53(12,13)50-27-25-49(26-28-51-54(14,15)43(4,5)6)38-23-21-34(22-24-38)19-20-36-29-35(30-44(7,8)31-36)17-16-18-39-40(48-11)41(37(32-46)33-47)52-45(39,9)10/h16-24,29H,25-28,30-31H2,1-10,12-15H3/b18-16+,20-19+,35-17-.

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-isocyano-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-isocyano-5,5-dimethylthiophen-2-ylidene]propanedinitrile has a molecular weight of 781.27 g/mol, XLogP of 12.78, 13 rotatable bonds, 0 hydrogen bond donors, and 6 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-isocyano-5,5-dimethylthiophen-2-ylidene]propanedinitrile is sourced from PubChem (CID 21305728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).