tris(2-benzyl-3,4-dimethylphenyl)-chlorosilane

C45H45ClSi — CID 88962541

IUPACtris(2-benzyl-3,4-dimethylphenyl)-chlorosilane
SMILESCc1ccc([Si](Cl)(c2ccc(C)c(C)c2Cc2ccccc2)c2ccc(C)c(C)c2Cc2ccccc2)c(Cc2ccccc2)c1C
InChIInChI=1S/C45H45ClSi/c1-31-22-25-43(40(34(31)4)28-37-16-10-7-11-17-37)47(46,44-26-23-32(2)35(5)41(44)29-38-18-12-8-13-19-38)45-27-24-33(3)36(6)42(45)30-39-20-14-9-15-21-39/h7-27H,28-30H2,1-6H3
InChIKeyKPXMZFIMZDIXDG-UHFFFAOYSA-N
MW649.39 g/mol
LogP9.52
Rot. Bonds9

About tris(2-benzyl-3,4-dimethylphenyl)-chlorosilane

tris(2-benzyl-3,4-dimethylphenyl)-chlorosilane (PubChem CID 88962541) has the molecular formula C45H45ClSi and a molecular weight of 649.39 g/mol. Its IUPAC name is tris(2-benzyl-3,4-dimethylphenyl)-chlorosilane.

Molecular Properties

Compound Nametris(2-benzyl-3,4-dimethylphenyl)-chlorosilane
PubChem CID88962541
Molecular FormulaC45H45ClSi
Molecular Weight649.39 g/mol
Exact Mass648.30
IUPAC Nametris(2-benzyl-3,4-dimethylphenyl)-chlorosilane
SMILESCc1ccc([Si](Cl)(c2ccc(C)c(C)c2Cc2ccccc2)c2ccc(C)c(C)c2Cc2ccccc2)c(Cc2ccccc2)c1C
InChIInChI=1S/C45H45ClSi/c1-31-22-25-43(40(34(31)4)28-37-16-10-7-11-17-37)47(46,44-26-23-32(2)35(5)41(44)29-38-18-12-8-13-19-38)45-27-24-33(3)36(6)42(45)30-39-20-14-9-15-21-39/h7-27H,28-30H2,1-6H3
InChIKeyKPXMZFIMZDIXDG-UHFFFAOYSA-N
XLogP9.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.39
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(2-benzyl-3,4-dimethylphenyl)-chlorosilane?
The IUPAC name of tris(2-benzyl-3,4-dimethylphenyl)-chlorosilane (CID 88962541) is tris(2-benzyl-3,4-dimethylphenyl)-chlorosilane.
What is the SMILES notation for tris(2-benzyl-3,4-dimethylphenyl)-chlorosilane?
The canonical SMILES for tris(2-benzyl-3,4-dimethylphenyl)-chlorosilane is Cc1ccc([Si](Cl)(c2ccc(C)c(C)c2Cc2ccccc2)c2ccc(C)c(C)c2Cc2ccccc2)c(Cc2ccccc2)c1C.
What is the InChIKey of tris(2-benzyl-3,4-dimethylphenyl)-chlorosilane?
The InChIKey is KPXMZFIMZDIXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45ClSi/c1-31-22-25-43(40(34(31)4)28-37-16-10-7-11-17-37)47(46,44-26-23-32(2)35(5)41(44)29-38-18-12-8-13-19-38)45-27-24-33(3)36(6)42(45)30-39-20-14-9-15-21-39/h7-27H,28-30H2,1-6H3.
What are the key properties of tris(2-benzyl-3,4-dimethylphenyl)-chlorosilane?
tris(2-benzyl-3,4-dimethylphenyl)-chlorosilane has a molecular weight of 649.39 g/mol, XLogP of 9.52, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-benzyl-3,4-dimethylphenyl)-chlorosilane is sourced from PubChem (CID 88962541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).