CID 158894328

C40H42Cl2Si2Zr2 — CID 158894328

IUPAC—
SMILESC[SiH]C.C[SiH]C.[Cl-].[Cl-].[Zr+3].[Zr+3].c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/4C9H7.2C2H7Si.2ClH.2Zr/c4*1-2-5-9-7-3-6-8(9)4-1;2*1-3-2;;;;/h4*1-7H;2*3H,1-2H3;2*1H;;/q4*-1;;;;;2*+3/p-2
InChIKeyYKJKIHBVLUEXTI-UHFFFAOYSA-L
MW832.30 g/mol
LogP5.28
Rot. Bonds

About CID 158894328

CID 158894328 (PubChem CID 158894328) has the molecular formula C40H42Cl2Si2Zr2 and a molecular weight of 832.30 g/mol.

Molecular Properties

Compound NameCID 158894328
PubChem CID158894328
Molecular FormulaC40H42Cl2Si2Zr2
Molecular Weight832.30 g/mol
Exact Mass828.03
IUPAC Name—
SMILESC[SiH]C.C[SiH]C.[Cl-].[Cl-].[Zr+3].[Zr+3].c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/4C9H7.2C2H7Si.2ClH.2Zr/c4*1-2-5-9-7-3-6-8(9)4-1;2*1-3-2;;;;/h4*1-7H;2*3H,1-2H3;2*1H;;/q4*-1;;;;;2*+3/p-2
InChIKeyYKJKIHBVLUEXTI-UHFFFAOYSA-L
XLogP5.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.30
LogP ≤ 55.28
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 158894328?
The IUPAC name of CID 158894328 (CID 158894328) is not available.
What is the SMILES notation for CID 158894328?
The canonical SMILES for CID 158894328 is C[SiH]C.C[SiH]C.[Cl-].[Cl-].[Zr+3].[Zr+3].c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1.
What is the InChIKey of CID 158894328?
The InChIKey is YKJKIHBVLUEXTI-UHFFFAOYSA-L. The full InChI is InChI=1S/4C9H7.2C2H7Si.2ClH.2Zr/c4*1-2-5-9-7-3-6-8(9)4-1;2*1-3-2;;;;/h4*1-7H;2*3H,1-2H3;2*1H;;/q4*-1;;;;;2*+3/p-2.
What are the key properties of CID 158894328?
CID 158894328 has a molecular weight of 832.30 g/mol, XLogP of 5.28, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158894328 is sourced from PubChem (CID 158894328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).