CID 159367607

C28H24Cl2SiZr — CID 159367607

IUPAC—
SMILESC[Si]C.[Cl-].[Cl-].[Zr+4].c1ccc2c(c1)ccc1[cH-]ccc12.c1ccc2c(c1)ccc1[cH-]ccc12
InChIInChI=1S/2C13H9.C2H6Si.2ClH.Zr/c2*1-2-6-12-10(4-1)8-9-11-5-3-7-13(11)12;1-3-2;;;/h2*1-9H;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyGMYMHEKYRUHMPM-UHFFFAOYSA-L
MW550.72 g/mol
LogP2.22
Rot. Bonds

About CID 159367607

CID 159367607 (PubChem CID 159367607) has the molecular formula C28H24Cl2SiZr and a molecular weight of 550.72 g/mol.

Molecular Properties

Compound NameCID 159367607
PubChem CID159367607
Molecular FormulaC28H24Cl2SiZr
Molecular Weight550.72 g/mol
Exact Mass548.01
IUPAC Name—
SMILESC[Si]C.[Cl-].[Cl-].[Zr+4].c1ccc2c(c1)ccc1[cH-]ccc12.c1ccc2c(c1)ccc1[cH-]ccc12
InChIInChI=1S/2C13H9.C2H6Si.2ClH.Zr/c2*1-2-6-12-10(4-1)8-9-11-5-3-7-13(11)12;1-3-2;;;/h2*1-9H;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyGMYMHEKYRUHMPM-UHFFFAOYSA-L
XLogP2.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.72
LogP ≤ 52.22
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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Related Compounds

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bis(2-methyl-3H-cyclopenta[a]naphthalen-3-ide);zirconium(4+);dichloride
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Frequently Asked Questions

What is the IUPAC name of CID 159367607?
The IUPAC name of CID 159367607 (CID 159367607) is not available.
What is the SMILES notation for CID 159367607?
The canonical SMILES for CID 159367607 is C[Si]C.[Cl-].[Cl-].[Zr+4].c1ccc2c(c1)ccc1[cH-]ccc12.c1ccc2c(c1)ccc1[cH-]ccc12.
What is the InChIKey of CID 159367607?
The InChIKey is GMYMHEKYRUHMPM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H9.C2H6Si.2ClH.Zr/c2*1-2-6-12-10(4-1)8-9-11-5-3-7-13(11)12;1-3-2;;;/h2*1-9H;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 159367607?
CID 159367607 has a molecular weight of 550.72 g/mol, XLogP of 2.22, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159367607 is sourced from PubChem (CID 159367607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).