CID 173317548

C26H22Cl2SiZr-4 — CID 173317548

IUPAC—
SMILESCl[Zr]Cl.[H][C-]=C.[Si].[c-]1ccccc1.c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/2C9H7.C6H5.C2H3.2ClH.Si.Zr/c2*1-2-5-9-7-3-6-8(9)4-1;1-2-4-6-5-3-1;1-2;;;;/h2*1-7H;1-5H;1H,2H2;2*1H;;/q4*-1;;;;+2/p-2
InChIKeyCUPPHJXIFOPANR-UHFFFAOYSA-L
MW524.68 g/mol
LogP8.21
Rot. Bonds

About CID 173317548

CID 173317548 (PubChem CID 173317548) has the molecular formula C26H22Cl2SiZr-4 and a molecular weight of 524.68 g/mol.

Molecular Properties

Compound NameCID 173317548
PubChem CID173317548
Molecular FormulaC26H22Cl2SiZr-4
Molecular Weight524.68 g/mol
Exact Mass521.99
IUPAC Name—
SMILESCl[Zr]Cl.[H][C-]=C.[Si].[c-]1ccccc1.c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/2C9H7.C6H5.C2H3.2ClH.Si.Zr/c2*1-2-5-9-7-3-6-8(9)4-1;1-2-4-6-5-3-1;1-2;;;;/h2*1-7H;1-5H;1H,2H2;2*1H;;/q4*-1;;;;+2/p-2
InChIKeyCUPPHJXIFOPANR-UHFFFAOYSA-L
XLogP8.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.68
LogP ≤ 58.21
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'}

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Frequently Asked Questions

What is the IUPAC name of CID 173317548?
The IUPAC name of CID 173317548 (CID 173317548) is not available.
What is the SMILES notation for CID 173317548?
The canonical SMILES for CID 173317548 is Cl[Zr]Cl.[H][C-]=C.[Si].[c-]1ccccc1.c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1.
What is the InChIKey of CID 173317548?
The InChIKey is CUPPHJXIFOPANR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H7.C6H5.C2H3.2ClH.Si.Zr/c2*1-2-5-9-7-3-6-8(9)4-1;1-2-4-6-5-3-1;1-2;;;;/h2*1-7H;1-5H;1H,2H2;2*1H;;/q4*-1;;;;+2/p-2.
What are the key properties of CID 173317548?
CID 173317548 has a molecular weight of 524.68 g/mol, XLogP of 8.21, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173317548 is sourced from PubChem (CID 173317548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).