tris(3-methyl-2,4,5,6-tetraphenylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane

C102H82Si — CID 123940092

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

tris(3-methyl-2,4,5,6-tetraphenylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane (PubChem CID 123940092) has the molecular formula C102H82Si and a molecular weight of 1335.86 g/mol. Its IUPAC name is tris(3-methyl-2,4,5,6-tetraphenylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane.

Molecular Properties

• Compound Name: tris(3-methyl-2,4,5,6-tetraphenylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane
• PubChem CID: 123940092
• Molecular Formula: C102H82Si
• Molecular Weight: 1335.86 g/mol
• Exact Mass: 1334.62
• IUPAC Name: tris(3-methyl-2,4,5,6-tetraphenylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane
• SMILES: CC1=C(C)C(C)C([Si](c2c(-c3ccccc3)c(C)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)(c2c(-c3ccccc3)c(C)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)c2c(-c3ccccc3)c(C)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)=C1C
• InChI: InChI=1S/C102H82Si/c1-68-69(2)71(4)99(70(68)3)103(100-90(78-50-26-11-27-51-78)72(5)87(75-44-20-8-21-45-75)93(81-56-32-14-33-57-81)96(100)84-62-38-17-39-63-84,101-91(79-52-28-12-29-53-79)73(6)88(76-46-22-9-23-47-76)94(82-58-34-15-35-59-82)97(101)85-64-40-18-41-65-85)102-92(80-54-30-13-31-55-80)74(7)89(77-48-24-10-25-49-77)95(83-60-36-16-37-61-83)98(102)86-66-42-19-43-67-86/h8-67,70H,1-7H3
• InChIKey: LTKJZSJJLPPETN-UHFFFAOYSA-N
• XLogP: 25.93
• TPSA: 0.00 Ų
• Rotatable Bonds: 16
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1335.86
LogP ≤ 5	25.93
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(3-methyl-2,4,5,6-tetraphenylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane?

The IUPAC name of tris(3-methyl-2,4,5,6-tetraphenylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane (CID 123940092) is tris(3-methyl-2,4,5,6-tetraphenylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane.

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

The canonical SMILES for tris(3-methyl-2,4,5,6-tetraphenylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane is CC1=C(C)C(C)C([Si](c2c(-c3ccccc3)c(C)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)(c2c(-c3ccccc3)c(C)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)c2c(-c3ccccc3)c(C)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)=C1C.

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

The InChIKey is LTKJZSJJLPPETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H82Si/c1-68-69(2)71(4)99(70(68)3)103(100-90(78-50-26-11-27-51-78)72(5)87(75-44-20-8-21-45-75)93(81-56-32-14-33-57-81)96(100)84-62-38-17-39-63-84,101-91(79-52-28-12-29-53-79)73(6)88(76-46-22-9-23-47-76)94(82-58-34-15-35-59-82)97(101)85-64-40-18-41-65-85)102-92(80-54-30-13-31-55-80)74(7)89(77-48-24-10-25-49-77)95(83-60-36-16-37-61-83)98(102)86-66-42-19-43-67-86/h8-67,70H,1-7H3.

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

tris(3-methyl-2,4,5,6-tetraphenylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane has a molecular weight of 1335.86 g/mol, XLogP of 25.93, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for tris(3-methyl-2,4,5,6-tetraphenylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane is sourced from PubChem (CID 123940092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).