CID 173337846

C42H43Cl4Si2Zr2-3 — CID 173337846

IUPAC—
SMILESCC[Si].CC[Si].Cl[Zr+2]Cl.Cl[Zr]Cl.[CH2-]C.c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/4C9H7.2C2H5Si.C2H5.4ClH.2Zr/c4*1-2-5-9-7-3-6-8(9)4-1;2*1-2-3;1-2;;;;;;/h4*1-7H;2*2H2,1H3;1H2,2H3;4*1H;;/q4*-1;;;-1;;;;;+2;+4/p-4
InChIKeyPHPCOTGORXFMAV-UHFFFAOYSA-J
MW928.24 g/mol
LogP15.01
Rot. Bonds

About CID 173337846

CID 173337846 (PubChem CID 173337846) has the molecular formula C42H43Cl4Si2Zr2-3 and a molecular weight of 928.24 g/mol.

Molecular Properties

Compound NameCID 173337846
PubChem CID173337846
Molecular FormulaC42H43Cl4Si2Zr2-3
Molecular Weight928.24 g/mol
Exact Mass922.98
IUPAC Name—
SMILESCC[Si].CC[Si].Cl[Zr+2]Cl.Cl[Zr]Cl.[CH2-]C.c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/4C9H7.2C2H5Si.C2H5.4ClH.2Zr/c4*1-2-5-9-7-3-6-8(9)4-1;2*1-2-3;1-2;;;;;;/h4*1-7H;2*2H2,1H3;1H2,2H3;4*1H;;/q4*-1;;;-1;;;;;+2;+4/p-4
InChIKeyPHPCOTGORXFMAV-UHFFFAOYSA-J
XLogP15.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.24
LogP ≤ 515.01
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 173337846?
The IUPAC name of CID 173337846 (CID 173337846) is not available.
What is the SMILES notation for CID 173337846?
The canonical SMILES for CID 173337846 is CC[Si].CC[Si].Cl[Zr+2]Cl.Cl[Zr]Cl.[CH2-]C.c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1.
What is the InChIKey of CID 173337846?
The InChIKey is PHPCOTGORXFMAV-UHFFFAOYSA-J. The full InChI is InChI=1S/4C9H7.2C2H5Si.C2H5.4ClH.2Zr/c4*1-2-5-9-7-3-6-8(9)4-1;2*1-2-3;1-2;;;;;;/h4*1-7H;2*2H2,1H3;1H2,2H3;4*1H;;/q4*-1;;;-1;;;;;+2;+4/p-4.
What are the key properties of CID 173337846?
CID 173337846 has a molecular weight of 928.24 g/mol, XLogP of 15.01, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173337846 is sourced from PubChem (CID 173337846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).