CID 173314158

C36H37Cl2SiZr — CID 173314158

IUPAC—
SMILESCC.CC[Si].Cc1cc2c(-c3ccccc3)cccc2[cH-]1.Cc1cc2c(-c3ccccc3)cccc2[cH-]1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C16H13.C2H5Si.C2H6.2ClH.Zr/c2*1-12-10-14-8-5-9-15(16(14)11-12)13-6-3-2-4-7-13;1-2-3;1-2;;;/h2*2-11H,1H3;2H2,1H3;1-2H3;2*1H;/q2*-1;;;;;+4/p-2
InChIKeyWQXJWTNEJKELNZ-UHFFFAOYSA-L
MW659.91 g/mol
LogP4.69
Rot. Bonds2

About CID 173314158

CID 173314158 (PubChem CID 173314158) has the molecular formula C36H37Cl2SiZr and a molecular weight of 659.91 g/mol.

Molecular Properties

Compound NameCID 173314158
PubChem CID173314158
Molecular FormulaC36H37Cl2SiZr
Molecular Weight659.91 g/mol
Exact Mass657.11
IUPAC Name—
SMILESCC.CC[Si].Cc1cc2c(-c3ccccc3)cccc2[cH-]1.Cc1cc2c(-c3ccccc3)cccc2[cH-]1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C16H13.C2H5Si.C2H6.2ClH.Zr/c2*1-12-10-14-8-5-9-15(16(14)11-12)13-6-3-2-4-7-13;1-2-3;1-2;;;/h2*2-11H,1H3;2H2,1H3;1-2H3;2*1H;/q2*-1;;;;;+4/p-2
InChIKeyWQXJWTNEJKELNZ-UHFFFAOYSA-L
XLogP4.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.91
LogP ≤ 54.69
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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cyclopenta-1,3-diene;2-methyl-4-phenyl-1H-inden-1-ide;zirconium(4+);dichloride
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bis(2-methyl-4-phenyl-1H-inden-1-ide);phenylboranylidenezirconium(2+);dichloride
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CID 87993698
CID 87993698
CID 173313790
CID 173313790
dimethylsilylidenezirconium(2+);bis(2-methyl-4-(4-phenylphenyl)-1H-inden-1-ide);dichloride
CID 173142029
diphenylsilylidenezirconium(2+);bis(2-methyl-4-phenyl-1H-inden-1-ide);dichloride
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Frequently Asked Questions

What is the IUPAC name of CID 173314158?
The IUPAC name of CID 173314158 (CID 173314158) is not available.
What is the SMILES notation for CID 173314158?
The canonical SMILES for CID 173314158 is CC.CC[Si].Cc1cc2c(-c3ccccc3)cccc2[cH-]1.Cc1cc2c(-c3ccccc3)cccc2[cH-]1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of CID 173314158?
The InChIKey is WQXJWTNEJKELNZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C16H13.C2H5Si.C2H6.2ClH.Zr/c2*1-12-10-14-8-5-9-15(16(14)11-12)13-6-3-2-4-7-13;1-2-3;1-2;;;/h2*2-11H,1H3;2H2,1H3;1-2H3;2*1H;/q2*-1;;;;;+4/p-2.
What are the key properties of CID 173314158?
CID 173314158 has a molecular weight of 659.91 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173314158 is sourced from PubChem (CID 173314158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).