CID 119076940

C39H30S3Si2 — CID 119076940

IUPAC—
SMILESc1ccc2c(c1)CSc1ccccc1[Si]1c3ccccc3SCc3ccccc3[Si]2c2ccccc2CSc2ccccc21
InChIInChI=1S/C39H30S3Si2/c1-7-19-34-28(13-1)25-40-31-16-4-10-22-37(31)44-38-23-11-5-17-32(38)41-26-29-14-2-8-20-35(29)43(34)36-21-9-3-15-30(36)27-42-33-18-6-12-24-39(33)44/h1-24H,25-27H2
InChIKeyKDBFAGZNUUOVHK-UHFFFAOYSA-N
MW651.04 g/mol
LogP6.22
Rot. Bonds

About CID 119076940

CID 119076940 (PubChem CID 119076940) has the molecular formula C39H30S3Si2 and a molecular weight of 651.04 g/mol.

Molecular Properties

Compound NameCID 119076940
PubChem CID119076940
Molecular FormulaC39H30S3Si2
Molecular Weight651.04 g/mol
Exact Mass650.10
IUPAC Name—
SMILESc1ccc2c(c1)CSc1ccccc1[Si]1c3ccccc3SCc3ccccc3[Si]2c2ccccc2CSc2ccccc21
InChIInChI=1S/C39H30S3Si2/c1-7-19-34-28(13-1)25-40-31-16-4-10-22-37(31)44-38-23-11-5-17-32(38)41-26-29-14-2-8-20-35(29)43(34)36-21-9-3-15-30(36)27-42-33-18-6-12-24-39(33)44/h1-24H,25-27H2
InChIKeyKDBFAGZNUUOVHK-UHFFFAOYSA-N
XLogP6.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.04
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 119076940 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 119076940?
The IUPAC name of CID 119076940 (CID 119076940) is not available.
What is the SMILES notation for CID 119076940?
The canonical SMILES for CID 119076940 is c1ccc2c(c1)CSc1ccccc1[Si]1c3ccccc3SCc3ccccc3[Si]2c2ccccc2CSc2ccccc21.
What is the InChIKey of CID 119076940?
The InChIKey is KDBFAGZNUUOVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30S3Si2/c1-7-19-34-28(13-1)25-40-31-16-4-10-22-37(31)44-38-23-11-5-17-32(38)41-26-29-14-2-8-20-35(29)43(34)36-21-9-3-15-30(36)27-42-33-18-6-12-24-39(33)44/h1-24H,25-27H2.
What are the key properties of CID 119076940?
CID 119076940 has a molecular weight of 651.04 g/mol, XLogP of 6.22, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 119076940 is sourced from PubChem (CID 119076940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).