CID 158410575

C27H28Cl2SiZr — CID 158410575

IUPAC—
SMILESCC(C)c1c[cH-]c2ccccc12.C[Si]C.[Cl-].[Cl-].[Zr+4].c1ccc2c(c1)ccc1[cH-]ccc12
InChIInChI=1S/C13H9.C12H13.C2H6Si.2ClH.Zr/c1-2-6-12-10(4-1)8-9-11-5-3-7-13(11)12;1-9(2)11-8-7-10-5-3-4-6-12(10)11;1-3-2;;;/h1-9H;3-9H,1-2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyPNYIJLZMQIYYBN-UHFFFAOYSA-L
MW542.74 g/mol
LogP2.19
Rot. Bonds1

About CID 158410575

CID 158410575 (PubChem CID 158410575) has the molecular formula C27H28Cl2SiZr and a molecular weight of 542.74 g/mol.

Molecular Properties

Compound NameCID 158410575
PubChem CID158410575
Molecular FormulaC27H28Cl2SiZr
Molecular Weight542.74 g/mol
Exact Mass540.04
IUPAC Name—
SMILESCC(C)c1c[cH-]c2ccccc12.C[Si]C.[Cl-].[Cl-].[Zr+4].c1ccc2c(c1)ccc1[cH-]ccc12
InChIInChI=1S/C13H9.C12H13.C2H6Si.2ClH.Zr/c1-2-6-12-10(4-1)8-9-11-5-3-7-13(11)12;1-9(2)11-8-7-10-5-3-4-6-12(10)11;1-3-2;;;/h1-9H;3-9H,1-2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyPNYIJLZMQIYYBN-UHFFFAOYSA-L
XLogP2.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.74
LogP ≤ 52.19
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(3H-cyclopenta[a]naphthalen-3-ide);dimethylsilylidenetitanium(2+);dichloride
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CID 173198329
CID 173198329
CID 173020182
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CID 173198326
CID 173198326
CID 173237181
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CID 173188093
CID 173188093
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Frequently Asked Questions

What is the IUPAC name of CID 158410575?
The IUPAC name of CID 158410575 (CID 158410575) is not available.
What is the SMILES notation for CID 158410575?
The canonical SMILES for CID 158410575 is CC(C)c1c[cH-]c2ccccc12.C[Si]C.[Cl-].[Cl-].[Zr+4].c1ccc2c(c1)ccc1[cH-]ccc12.
What is the InChIKey of CID 158410575?
The InChIKey is PNYIJLZMQIYYBN-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H9.C12H13.C2H6Si.2ClH.Zr/c1-2-6-12-10(4-1)8-9-11-5-3-7-13(11)12;1-9(2)11-8-7-10-5-3-4-6-12(10)11;1-3-2;;;/h1-9H;3-9H,1-2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 158410575?
CID 158410575 has a molecular weight of 542.74 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158410575 is sourced from PubChem (CID 158410575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).