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

C75H76Si — CID 123262561

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

tris(4,6-dibenzyl-2,3-dimethylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane (PubChem CID 123262561) has the molecular formula C75H76Si and a molecular weight of 1005.52 g/mol. Its IUPAC name is tris(4,6-dibenzyl-2,3-dimethylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane.

Molecular Properties

• Compound Name: tris(4,6-dibenzyl-2,3-dimethylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane
• PubChem CID: 123262561
• Molecular Formula: C75H76Si
• Molecular Weight: 1005.52 g/mol
• Exact Mass: 1004.57
• IUPAC Name: tris(4,6-dibenzyl-2,3-dimethylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane
• SMILES: CC1=C(C)C(C)C([Si](c2c(Cc3ccccc3)cc(Cc3ccccc3)c(C)c2C)(c2c(Cc3ccccc3)cc(Cc3ccccc3)c(C)c2C)c2c(Cc3ccccc3)cc(Cc3ccccc3)c(C)c2C)=C1C
• InChI: InChI=1S/C75H76Si/c1-50-51(2)56(7)72(55(50)6)76(73-57(8)52(3)66(41-60-29-17-11-18-30-60)47-69(73)44-63-35-23-14-24-36-63,74-58(9)53(4)67(42-61-31-19-12-20-32-61)48-70(74)45-64-37-25-15-26-38-64)75-59(10)54(5)68(43-62-33-21-13-22-34-62)49-71(75)46-65-39-27-16-28-40-65/h11-40,47-49,55H,41-46H2,1-10H3
• InChIKey: NVQQVDQUROPFIU-UHFFFAOYSA-N
• XLogP: 16.39
• TPSA: 0.00 Ų
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1005.52
LogP ≤ 5	16.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris(4,6-dibenzyl-2,3-dimethylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane?

The IUPAC name of tris(4,6-dibenzyl-2,3-dimethylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane (CID 123262561) is tris(4,6-dibenzyl-2,3-dimethylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane.

What is the SMILES notation for tris(4,6-dibenzyl-2,3-dimethylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane?

The canonical SMILES for tris(4,6-dibenzyl-2,3-dimethylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane is CC1=C(C)C(C)C([Si](c2c(Cc3ccccc3)cc(Cc3ccccc3)c(C)c2C)(c2c(Cc3ccccc3)cc(Cc3ccccc3)c(C)c2C)c2c(Cc3ccccc3)cc(Cc3ccccc3)c(C)c2C)=C1C.

What is the InChIKey of tris(4,6-dibenzyl-2,3-dimethylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane?

The InChIKey is NVQQVDQUROPFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H76Si/c1-50-51(2)56(7)72(55(50)6)76(73-57(8)52(3)66(41-60-29-17-11-18-30-60)47-69(73)44-63-35-23-14-24-36-63,74-58(9)53(4)67(42-61-31-19-12-20-32-61)48-70(74)45-64-37-25-15-26-38-64)75-59(10)54(5)68(43-62-33-21-13-22-34-62)49-71(75)46-65-39-27-16-28-40-65/h11-40,47-49,55H,41-46H2,1-10H3.

What are the key properties of tris(4,6-dibenzyl-2,3-dimethylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane?

tris(4,6-dibenzyl-2,3-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(4,6-dibenzyl-2,3-dimethylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane is sourced from PubChem (CID 123262561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).