tris(2,4-dibenzyl-3,6-dimethylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane

C75H76Si — CID 123944477

IUPACtris(2,4-dibenzyl-3,6-dimethylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane
SMILESCC1=C(C)C(C)C([Si](c2c(C)cc(Cc3ccccc3)c(C)c2Cc2ccccc2)(c2c(C)cc(Cc3ccccc3)c(C)c2Cc2ccccc2)c2c(C)cc(Cc3ccccc3)c(C)c2Cc2ccccc2)=C1C
InChIInChI=1S/C75H76Si/c1-50-41-66(44-60-29-17-11-18-30-60)57(8)69(47-63-35-23-14-24-36-63)72(50)76(75-55(6)53(4)54(5)56(75)7,73-51(2)42-67(45-61-31-19-12-20-32-61)58(9)70(73)48-64-37-25-15-26-38-64)74-52(3)43-68(46-62-33-21-13-22-34-62)59(10)71(74)49-65-39-27-16-28-40-65/h11-43,55H,44-49H2,1-10H3
InChIKeyKDGGYTIDTPKXKS-UHFFFAOYSA-N
MW1005.52 g/mol
LogP16.39
Rot. Bonds16

About tris(2,4-dibenzyl-3,6-dimethylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane

tris(2,4-dibenzyl-3,6-dimethylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane (PubChem CID 123944477) has the molecular formula C75H76Si and a molecular weight of 1005.52 g/mol. Its IUPAC name is tris(2,4-dibenzyl-3,6-dimethylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane.

Molecular Properties

Compound Nametris(2,4-dibenzyl-3,6-dimethylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane
PubChem CID123944477
Molecular FormulaC75H76Si
Molecular Weight1005.52 g/mol
Exact Mass1004.57
IUPAC Nametris(2,4-dibenzyl-3,6-dimethylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane
SMILESCC1=C(C)C(C)C([Si](c2c(C)cc(Cc3ccccc3)c(C)c2Cc2ccccc2)(c2c(C)cc(Cc3ccccc3)c(C)c2Cc2ccccc2)c2c(C)cc(Cc3ccccc3)c(C)c2Cc2ccccc2)=C1C
InChIInChI=1S/C75H76Si/c1-50-41-66(44-60-29-17-11-18-30-60)57(8)69(47-63-35-23-14-24-36-63)72(50)76(75-55(6)53(4)54(5)56(75)7,73-51(2)42-67(45-61-31-19-12-20-32-61)58(9)70(73)48-64-37-25-15-26-38-64)74-52(3)43-68(46-62-33-21-13-22-34-62)59(10)71(74)49-65-39-27-16-28-40-65/h11-43,55H,44-49H2,1-10H3
InChIKeyKDGGYTIDTPKXKS-UHFFFAOYSA-N
XLogP16.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.52
LogP ≤ 516.39
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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Related Compounds

tris(2,5-dibenzyl-3,6-dimethylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane
CID 123786242
tris(3,6-dibenzyl-2,4-dimethylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane
CID 123658622
tris(4,6-dibenzyl-2,3-dimethylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane
CID 123262561
tris(2,4-dibenzyl-6-methylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane
CID 123316623
chloro-tris(2,6-dibenzyl-3,4-dimethylphenyl)silane
CID 88962459
tris(4-benzyl-3-tert-butylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane
CID 123408205
tris(2,6-dimethyl-3,4-diphenylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane
CID 123908492
tris(3-benzyl-5-fluorophenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane
CID 88962567
tris(3-methyl-2,4,5,6-tetraphenylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane
CID 123940092
tris[4,6-dimethyl-2,3-bis(trimethylsilyl)phenyl]-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane
CID 123672783
tris(3,5-dibenzyl-4-methylphenyl)-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane
CID 158764980
1,4-dibenzyl-2,5-dimethylbenzene
CID 22920047

Frequently Asked Questions

What is the IUPAC name of tris(2,4-dibenzyl-3,6-dimethylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane?
The IUPAC name of tris(2,4-dibenzyl-3,6-dimethylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane (CID 123944477) is tris(2,4-dibenzyl-3,6-dimethylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane.
What is the SMILES notation for tris(2,4-dibenzyl-3,6-dimethylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane?
The canonical SMILES for tris(2,4-dibenzyl-3,6-dimethylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane is CC1=C(C)C(C)C([Si](c2c(C)cc(Cc3ccccc3)c(C)c2Cc2ccccc2)(c2c(C)cc(Cc3ccccc3)c(C)c2Cc2ccccc2)c2c(C)cc(Cc3ccccc3)c(C)c2Cc2ccccc2)=C1C.
What is the InChIKey of tris(2,4-dibenzyl-3,6-dimethylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane?
The InChIKey is KDGGYTIDTPKXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H76Si/c1-50-41-66(44-60-29-17-11-18-30-60)57(8)69(47-63-35-23-14-24-36-63)72(50)76(75-55(6)53(4)54(5)56(75)7,73-51(2)42-67(45-61-31-19-12-20-32-61)58(9)70(73)48-64-37-25-15-26-38-64)74-52(3)43-68(46-62-33-21-13-22-34-62)59(10)71(74)49-65-39-27-16-28-40-65/h11-43,55H,44-49H2,1-10H3.
What are the key properties of tris(2,4-dibenzyl-3,6-dimethylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane?
tris(2,4-dibenzyl-3,6-dimethylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane has a molecular weight of 1005.52 g/mol, XLogP of 16.39, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,4-dibenzyl-3,6-dimethylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane is sourced from PubChem (CID 123944477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).