CID 175335611

C40H30Cl2S2SiZr — CID 175335611

IUPAC—
SMILESC1=C(c2cccs2)C(C[Si]CC2C(c3cccs3)=Cc3c(-c4ccccc4)cccc32)c2cccc(-c3ccccc3)c21.Cl[Zr]Cl
InChIInChI=1S/C40H30S2Si.2ClH.Zr/c1-3-11-27(12-4-1)29-15-7-17-31-33(29)23-35(39-19-9-21-41-39)37(31)25-43-26-38-32-18-8-16-30(28-13-5-2-6-14-28)34(32)24-36(38)40-20-10-22-42-40;;;/h1-24,37-38H,25-26H2;2*1H;/q;;;+2/p-2
InChIKeyXFPQFSIEVJDPPF-UHFFFAOYSA-L
MW765.03 g/mol
LogP13.04
Rot. Bonds8

About CID 175335611

CID 175335611 (PubChem CID 175335611) has the molecular formula C40H30Cl2S2SiZr and a molecular weight of 765.03 g/mol.

Molecular Properties

Compound NameCID 175335611
PubChem CID175335611
Molecular FormulaC40H30Cl2S2SiZr
Molecular Weight765.03 g/mol
Exact Mass762.00
IUPAC Name—
SMILESC1=C(c2cccs2)C(C[Si]CC2C(c3cccs3)=Cc3c(-c4ccccc4)cccc32)c2cccc(-c3ccccc3)c21.Cl[Zr]Cl
InChIInChI=1S/C40H30S2Si.2ClH.Zr/c1-3-11-27(12-4-1)29-15-7-17-31-33(29)23-35(39-19-9-21-41-39)37(31)25-43-26-38-32-18-8-16-30(28-13-5-2-6-14-28)34(32)24-36(38)40-20-10-22-42-40;;;/h1-24,37-38H,25-26H2;2*1H;/q;;;+2/p-2
InChIKeyXFPQFSIEVJDPPF-UHFFFAOYSA-L
XLogP13.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.03
LogP ≤ 513.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 175335611 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 175335611?
The IUPAC name of CID 175335611 (CID 175335611) is not available.
What is the SMILES notation for CID 175335611?
The canonical SMILES for CID 175335611 is C1=C(c2cccs2)C(C[Si]CC2C(c3cccs3)=Cc3c(-c4ccccc4)cccc32)c2cccc(-c3ccccc3)c21.Cl[Zr]Cl.
What is the InChIKey of CID 175335611?
The InChIKey is XFPQFSIEVJDPPF-UHFFFAOYSA-L. The full InChI is InChI=1S/C40H30S2Si.2ClH.Zr/c1-3-11-27(12-4-1)29-15-7-17-31-33(29)23-35(39-19-9-21-41-39)37(31)25-43-26-38-32-18-8-16-30(28-13-5-2-6-14-28)34(32)24-36(38)40-20-10-22-42-40;;;/h1-24,37-38H,25-26H2;2*1H;/q;;;+2/p-2.
What are the key properties of CID 175335611?
CID 175335611 has a molecular weight of 765.03 g/mol, XLogP of 13.04, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175335611 is sourced from PubChem (CID 175335611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).