tris(3,5-dibenzylphenyl)-(5-methylcyclopenta-1,4-dien-1-yl)silane

C66H58Si — CID 173475070

IUPACtris(3,5-dibenzylphenyl)-(5-methylcyclopenta-1,4-dien-1-yl)silane
SMILESCC1=CCC=C1[Si](c1cc(Cc2ccccc2)cc(Cc2ccccc2)c1)(c1cc(Cc2ccccc2)cc(Cc2ccccc2)c1)c1cc(Cc2ccccc2)cc(Cc2ccccc2)c1
InChIInChI=1S/C66H58Si/c1-50-21-20-34-66(50)67(63-44-57(35-51-22-8-2-9-23-51)41-58(45-63)36-52-24-10-3-11-25-52,64-46-59(37-53-26-12-4-13-27-53)42-60(47-64)38-54-28-14-5-15-29-54)65-48-61(39-55-30-16-6-17-31-55)43-62(49-65)40-56-32-18-7-19-33-56/h2-19,21-34,41-49H,20,35-40H2,1H3
InChIKeyDFEFFMZYRPBPIX-UHFFFAOYSA-N
MW879.28 g/mol
LogP13.52
Rot. Bonds16

About tris(3,5-dibenzylphenyl)-(5-methylcyclopenta-1,4-dien-1-yl)silane

tris(3,5-dibenzylphenyl)-(5-methylcyclopenta-1,4-dien-1-yl)silane (PubChem CID 173475070) has the molecular formula C66H58Si and a molecular weight of 879.28 g/mol. Its IUPAC name is tris(3,5-dibenzylphenyl)-(5-methylcyclopenta-1,4-dien-1-yl)silane.

Molecular Properties

Compound Nametris(3,5-dibenzylphenyl)-(5-methylcyclopenta-1,4-dien-1-yl)silane
PubChem CID173475070
Molecular FormulaC66H58Si
Molecular Weight879.28 g/mol
Exact Mass878.43
IUPAC Nametris(3,5-dibenzylphenyl)-(5-methylcyclopenta-1,4-dien-1-yl)silane
SMILESCC1=CCC=C1[Si](c1cc(Cc2ccccc2)cc(Cc2ccccc2)c1)(c1cc(Cc2ccccc2)cc(Cc2ccccc2)c1)c1cc(Cc2ccccc2)cc(Cc2ccccc2)c1
InChIInChI=1S/C66H58Si/c1-50-21-20-34-66(50)67(63-44-57(35-51-22-8-2-9-23-51)41-58(45-63)36-52-24-10-3-11-25-52,64-46-59(37-53-26-12-4-13-27-53)42-60(47-64)38-54-28-14-5-15-29-54)65-48-61(39-55-30-16-6-17-31-55)43-62(49-65)40-56-32-18-7-19-33-56/h2-19,21-34,41-49H,20,35-40H2,1H3
InChIKeyDFEFFMZYRPBPIX-UHFFFAOYSA-N
XLogP13.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.28
LogP ≤ 513.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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(3,5-dibenzylphenyl)-(5-methylcyclopenta-1,4-dien-1-yl)silane?
The IUPAC name of tris(3,5-dibenzylphenyl)-(5-methylcyclopenta-1,4-dien-1-yl)silane (CID 173475070) is tris(3,5-dibenzylphenyl)-(5-methylcyclopenta-1,4-dien-1-yl)silane.
What is the SMILES notation for tris(3,5-dibenzylphenyl)-(5-methylcyclopenta-1,4-dien-1-yl)silane?
The canonical SMILES for tris(3,5-dibenzylphenyl)-(5-methylcyclopenta-1,4-dien-1-yl)silane is CC1=CCC=C1[Si](c1cc(Cc2ccccc2)cc(Cc2ccccc2)c1)(c1cc(Cc2ccccc2)cc(Cc2ccccc2)c1)c1cc(Cc2ccccc2)cc(Cc2ccccc2)c1.
What is the InChIKey of tris(3,5-dibenzylphenyl)-(5-methylcyclopenta-1,4-dien-1-yl)silane?
The InChIKey is DFEFFMZYRPBPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H58Si/c1-50-21-20-34-66(50)67(63-44-57(35-51-22-8-2-9-23-51)41-58(45-63)36-52-24-10-3-11-25-52,64-46-59(37-53-26-12-4-13-27-53)42-60(47-64)38-54-28-14-5-15-29-54)65-48-61(39-55-30-16-6-17-31-55)43-62(49-65)40-56-32-18-7-19-33-56/h2-19,21-34,41-49H,20,35-40H2,1H3.
What are the key properties of tris(3,5-dibenzylphenyl)-(5-methylcyclopenta-1,4-dien-1-yl)silane?
tris(3,5-dibenzylphenyl)-(5-methylcyclopenta-1,4-dien-1-yl)silane has a molecular weight of 879.28 g/mol, XLogP of 13.52, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3,5-dibenzylphenyl)-(5-methylcyclopenta-1,4-dien-1-yl)silane is sourced from PubChem (CID 173475070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).