CID 139098971

C66H90S6Si2 — CID 139098971

IUPAC—
SMILESCC(C)(C)SCc1ccccc1[Si](c1ccccc1CSC(C)(C)C)c1ccccc1CSC(C)(C)C.CC(C)(C)SCc1ccccc1[Si](c1ccccc1CSC(C)(C)C)c1ccccc1CSC(C)(C)C
InChIInChI=1S/2C33H45S3Si/c2*1-31(2,3)34-22-25-16-10-13-19-28(25)37(29-20-14-11-17-26(29)23-35-32(4,5)6)30-21-15-12-18-27(30)24-36-33(7,8)9/h2*10-21H,22-24H2,1-9H3
InChIKeyIJEBHXLIAQMWID-UHFFFAOYSA-N
MW1132.02 g/mol
LogP16.60
Rot. Bonds18

About CID 139098971

CID 139098971 (PubChem CID 139098971) has the molecular formula C66H90S6Si2 and a molecular weight of 1132.02 g/mol.

Molecular Properties

Compound NameCID 139098971
PubChem CID139098971
Molecular FormulaC66H90S6Si2
Molecular Weight1132.02 g/mol
Exact Mass1130.49
IUPAC Name—
SMILESCC(C)(C)SCc1ccccc1[Si](c1ccccc1CSC(C)(C)C)c1ccccc1CSC(C)(C)C.CC(C)(C)SCc1ccccc1[Si](c1ccccc1CSC(C)(C)C)c1ccccc1CSC(C)(C)C
InChIInChI=1S/2C33H45S3Si/c2*1-31(2,3)34-22-25-16-10-13-19-28(25)37(29-20-14-11-17-26(29)23-35-32(4,5)6)30-21-15-12-18-27(30)24-36-33(7,8)9/h2*10-21H,22-24H2,1-9H3
InChIKeyIJEBHXLIAQMWID-UHFFFAOYSA-N
XLogP16.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001132.02
LogP ≤ 516.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 139098971 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 139098971?
The IUPAC name of CID 139098971 (CID 139098971) is not available.
What is the SMILES notation for CID 139098971?
The canonical SMILES for CID 139098971 is CC(C)(C)SCc1ccccc1[Si](c1ccccc1CSC(C)(C)C)c1ccccc1CSC(C)(C)C.CC(C)(C)SCc1ccccc1[Si](c1ccccc1CSC(C)(C)C)c1ccccc1CSC(C)(C)C.
What is the InChIKey of CID 139098971?
The InChIKey is IJEBHXLIAQMWID-UHFFFAOYSA-N. The full InChI is InChI=1S/2C33H45S3Si/c2*1-31(2,3)34-22-25-16-10-13-19-28(25)37(29-20-14-11-17-26(29)23-35-32(4,5)6)30-21-15-12-18-27(30)24-36-33(7,8)9/h2*10-21H,22-24H2,1-9H3.
What are the key properties of CID 139098971?
CID 139098971 has a molecular weight of 1132.02 g/mol, XLogP of 16.60, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139098971 is sourced from PubChem (CID 139098971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).