tris(2-benzyl-5-methylphenyl)-chlorosilane

C42H39ClSi — CID 88962364

IUPACtris(2-benzyl-5-methylphenyl)-chlorosilane
SMILESCc1ccc(Cc2ccccc2)c([Si](Cl)(c2cc(C)ccc2Cc2ccccc2)c2cc(C)ccc2Cc2ccccc2)c1
InChIInChI=1S/C42H39ClSi/c1-31-19-22-37(28-34-13-7-4-8-14-34)40(25-31)44(43,41-26-32(2)20-23-38(41)29-35-15-9-5-10-16-35)42-27-33(3)21-24-39(42)30-36-17-11-6-12-18-36/h4-27H,28-30H2,1-3H3
InChIKeyBXIJJIKFOLQGJR-UHFFFAOYSA-N
MW607.31 g/mol
LogP8.59
Rot. Bonds9

About tris(2-benzyl-5-methylphenyl)-chlorosilane

tris(2-benzyl-5-methylphenyl)-chlorosilane (PubChem CID 88962364) has the molecular formula C42H39ClSi and a molecular weight of 607.31 g/mol. Its IUPAC name is tris(2-benzyl-5-methylphenyl)-chlorosilane.

Molecular Properties

Compound Nametris(2-benzyl-5-methylphenyl)-chlorosilane
PubChem CID88962364
Molecular FormulaC42H39ClSi
Molecular Weight607.31 g/mol
Exact Mass606.25
IUPAC Nametris(2-benzyl-5-methylphenyl)-chlorosilane
SMILESCc1ccc(Cc2ccccc2)c([Si](Cl)(c2cc(C)ccc2Cc2ccccc2)c2cc(C)ccc2Cc2ccccc2)c1
InChIInChI=1S/C42H39ClSi/c1-31-19-22-37(28-34-13-7-4-8-14-34)40(25-31)44(43,41-26-32(2)20-23-38(41)29-35-15-9-5-10-16-35)42-27-33(3)21-24-39(42)30-36-17-11-6-12-18-36/h4-27H,28-30H2,1-3H3
InChIKeyBXIJJIKFOLQGJR-UHFFFAOYSA-N
XLogP8.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.31
LogP ≤ 58.59
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-5-methylphenyl)-chlorosilane?
The IUPAC name of tris(2-benzyl-5-methylphenyl)-chlorosilane (CID 88962364) is tris(2-benzyl-5-methylphenyl)-chlorosilane.
What is the SMILES notation for tris(2-benzyl-5-methylphenyl)-chlorosilane?
The canonical SMILES for tris(2-benzyl-5-methylphenyl)-chlorosilane is Cc1ccc(Cc2ccccc2)c([Si](Cl)(c2cc(C)ccc2Cc2ccccc2)c2cc(C)ccc2Cc2ccccc2)c1.
What is the InChIKey of tris(2-benzyl-5-methylphenyl)-chlorosilane?
The InChIKey is BXIJJIKFOLQGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39ClSi/c1-31-19-22-37(28-34-13-7-4-8-14-34)40(25-31)44(43,41-26-32(2)20-23-38(41)29-35-15-9-5-10-16-35)42-27-33(3)21-24-39(42)30-36-17-11-6-12-18-36/h4-27H,28-30H2,1-3H3.
What are the key properties of tris(2-benzyl-5-methylphenyl)-chlorosilane?
tris(2-benzyl-5-methylphenyl)-chlorosilane has a molecular weight of 607.31 g/mol, XLogP of 8.59, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-benzyl-5-methylphenyl)-chlorosilane is sourced from PubChem (CID 88962364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).