CID 173088262

C52H64Cl2SiZr — CID 173088262

IUPAC—
SMILESCCc1ccc(-c2ccc(C)c3[cH-]c(CC4CCCCC4)cc23)cc1.CCc1ccc(-c2ccc(C)c3[cH-]c(CC4CCCCC4)cc23)cc1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C25H29.C2H6Si.2ClH.Zr/c2*1-3-19-10-12-22(13-11-19)23-14-9-18(2)24-16-21(17-25(23)24)15-20-7-5-4-6-8-20;1-3-2;;;/h2*9-14,16-17,20H,3-8,15H2,1-2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyWOHOHDAXCXUBMH-UHFFFAOYSA-L
MW879.30 g/mol
LogP16.60
Rot. Bonds8

About CID 173088262

CID 173088262 (PubChem CID 173088262) has the molecular formula C52H64Cl2SiZr and a molecular weight of 879.30 g/mol.

Molecular Properties

Compound NameCID 173088262
PubChem CID173088262
Molecular FormulaC52H64Cl2SiZr
Molecular Weight879.30 g/mol
Exact Mass876.32
IUPAC Name—
SMILESCCc1ccc(-c2ccc(C)c3[cH-]c(CC4CCCCC4)cc23)cc1.CCc1ccc(-c2ccc(C)c3[cH-]c(CC4CCCCC4)cc23)cc1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C25H29.C2H6Si.2ClH.Zr/c2*1-3-19-10-12-22(13-11-19)23-14-9-18(2)24-16-21(17-25(23)24)15-20-7-5-4-6-8-20;1-3-2;;;/h2*9-14,16-17,20H,3-8,15H2,1-2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyWOHOHDAXCXUBMH-UHFFFAOYSA-L
XLogP16.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.30
LogP ≤ 516.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze CID 173088262 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 173088262?
The IUPAC name of CID 173088262 (CID 173088262) is not available.
What is the SMILES notation for CID 173088262?
The canonical SMILES for CID 173088262 is CCc1ccc(-c2ccc(C)c3[cH-]c(CC4CCCCC4)cc23)cc1.CCc1ccc(-c2ccc(C)c3[cH-]c(CC4CCCCC4)cc23)cc1.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173088262?
The InChIKey is WOHOHDAXCXUBMH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C25H29.C2H6Si.2ClH.Zr/c2*1-3-19-10-12-22(13-11-19)23-14-9-18(2)24-16-21(17-25(23)24)15-20-7-5-4-6-8-20;1-3-2;;;/h2*9-14,16-17,20H,3-8,15H2,1-2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173088262?
CID 173088262 has a molecular weight of 879.30 g/mol, XLogP of 16.60, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173088262 is sourced from PubChem (CID 173088262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).