bis(3-isocyanatophenyl)-diphenylsilane

C26H18N2O2Si — CID 13249368

IUPACbis(3-isocyanatophenyl)-diphenylsilane
SMILESO=C=Nc1cccc([Si](c2ccccc2)(c2ccccc2)c2cccc(N=C=O)c2)c1
InChIInChI=1S/C26H18N2O2Si/c29-19-27-21-9-7-15-25(17-21)31(23-11-3-1-4-12-23,24-13-5-2-6-14-24)26-16-8-10-22(18-26)28-20-30/h1-18H
InChIKeyCYNKQGOPQHBLFA-UHFFFAOYSA-N
MW418.53 g/mol
LogP3.00
Rot. Bonds6

About bis(3-isocyanatophenyl)-diphenylsilane

bis(3-isocyanatophenyl)-diphenylsilane (PubChem CID 13249368) has the molecular formula C26H18N2O2Si and a molecular weight of 418.53 g/mol. Its IUPAC name is bis(3-isocyanatophenyl)-diphenylsilane.

Molecular Properties

Compound Namebis(3-isocyanatophenyl)-diphenylsilane
PubChem CID13249368
Molecular FormulaC26H18N2O2Si
Molecular Weight418.53 g/mol
Exact Mass418.11
IUPAC Namebis(3-isocyanatophenyl)-diphenylsilane
SMILESO=C=Nc1cccc([Si](c2ccccc2)(c2ccccc2)c2cccc(N=C=O)c2)c1
InChIInChI=1S/C26H18N2O2Si/c29-19-27-21-9-7-15-25(17-21)31(23-11-3-1-4-12-23,24-13-5-2-6-14-24)26-16-8-10-22(18-26)28-20-30/h1-18H
InChIKeyCYNKQGOPQHBLFA-UHFFFAOYSA-N
XLogP3.00
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(3-isocyanatophenyl)-diphenylsilane?
The IUPAC name of bis(3-isocyanatophenyl)-diphenylsilane (CID 13249368) is bis(3-isocyanatophenyl)-diphenylsilane.
What is the SMILES notation for bis(3-isocyanatophenyl)-diphenylsilane?
The canonical SMILES for bis(3-isocyanatophenyl)-diphenylsilane is O=C=Nc1cccc([Si](c2ccccc2)(c2ccccc2)c2cccc(N=C=O)c2)c1.
What is the InChIKey of bis(3-isocyanatophenyl)-diphenylsilane?
The InChIKey is CYNKQGOPQHBLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O2Si/c29-19-27-21-9-7-15-25(17-21)31(23-11-3-1-4-12-23,24-13-5-2-6-14-24)26-16-8-10-22(18-26)28-20-30/h1-18H.
What are the key properties of bis(3-isocyanatophenyl)-diphenylsilane?
bis(3-isocyanatophenyl)-diphenylsilane has a molecular weight of 418.53 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-isocyanatophenyl)-diphenylsilane is sourced from PubChem (CID 13249368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).