CID 87993698

C38H46Cl2Si3Zr — CID 87993698

IUPAC—
SMILESC[Si](C)C.C[Si](C)C.Cc1cc2c(-c3ccccc3)cccc2[cH-]1.Cc1cc2c(-c3ccccc3)cccc2[cH-]1.Cl.Cl.[Si]=[Zr+2]
InChIInChI=1S/2C16H13.2C3H9Si.2ClH.Si.Zr/c2*1-12-10-14-8-5-9-15(16(14)11-12)13-6-3-2-4-7-13;2*1-4(2)3;;;;/h2*2-11H,1H3;2*1-3H3;2*1H;;/q2*-1;;;;;;+2
InChIKeyLZYCCEQVJOHDDR-UHFFFAOYSA-N
MW749.17 g/mol
LogP12.27
Rot. Bonds2

About CID 87993698

CID 87993698 (PubChem CID 87993698) has the molecular formula C38H46Cl2Si3Zr and a molecular weight of 749.17 g/mol.

Molecular Properties

Compound NameCID 87993698
PubChem CID87993698
Molecular FormulaC38H46Cl2Si3Zr
Molecular Weight749.17 g/mol
Exact Mass746.13
IUPAC Name—
SMILESC[Si](C)C.C[Si](C)C.Cc1cc2c(-c3ccccc3)cccc2[cH-]1.Cc1cc2c(-c3ccccc3)cccc2[cH-]1.Cl.Cl.[Si]=[Zr+2]
InChIInChI=1S/2C16H13.2C3H9Si.2ClH.Si.Zr/c2*1-12-10-14-8-5-9-15(16(14)11-12)13-6-3-2-4-7-13;2*1-4(2)3;;;;/h2*2-11H,1H3;2*1-3H3;2*1H;;/q2*-1;;;;;;+2
InChIKeyLZYCCEQVJOHDDR-UHFFFAOYSA-N
XLogP12.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.17
LogP ≤ 512.27
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

CID 173284099
CID 173284099
hafnium;2-methyl-4-phenyl-1H-inden-1-ide
CID 154081664
dimethylsilylidenezirconium(2+);bis(2-methyl-4-(4-phenylphenyl)-1H-inden-1-ide);dichloride
CID 173142029
bis(2-methyl-4-phenyl-1H-inden-1-ide);bis(titanium(2+));dichloride
CID 22104595
tetrakis(2-methyl-4-phenyl-1H-inden-1-ide);bis([methyl(phenyl)silylidene]zirconium(2+));dichloride
CID 22335809
CID 173168918
CID 173168918
dichlorozirconium;2-methyl-4-phenyl-1H-inden-1-ide
CID 173091185
diphenylsilylidenezirconium(2+);bis(2-methyl-4-phenyl-1H-inden-1-ide);dichloride
CID 162314142
tris(dimethylsilylidenezirconium(2+));bis(2-methyl-1H-inden-1-ide);bis(1-(2-methyl-1H-inden-1-id-4-yl)naphthalene);bis(2-methyl-4-phenyl-1H-inden-1-ide);tetrahydrochloride
CID 172741772
CID 173314158
CID 173314158
bis(dimethylsilylidenehafnium(2+));bis(2,4-diphenyl-1H-inden-1-ide);bis(2-methyl-4-phenyl-1H-inden-1-ide);dichloride
CID 22251028
bis(2-methyl-4-phenyl-1H-inden-1-ide);phenylboranylidenezirconium(2+);dichloride
CID 158019143

Frequently Asked Questions

What is the IUPAC name of CID 87993698?
The IUPAC name of CID 87993698 (CID 87993698) is not available.
What is the SMILES notation for CID 87993698?
The canonical SMILES for CID 87993698 is C[Si](C)C.C[Si](C)C.Cc1cc2c(-c3ccccc3)cccc2[cH-]1.Cc1cc2c(-c3ccccc3)cccc2[cH-]1.Cl.Cl.[Si]=[Zr+2].
What is the InChIKey of CID 87993698?
The InChIKey is LZYCCEQVJOHDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H13.2C3H9Si.2ClH.Si.Zr/c2*1-12-10-14-8-5-9-15(16(14)11-12)13-6-3-2-4-7-13;2*1-4(2)3;;;;/h2*2-11H,1H3;2*1-3H3;2*1H;;/q2*-1;;;;;;+2.
What are the key properties of CID 87993698?
CID 87993698 has a molecular weight of 749.17 g/mol, XLogP of 12.27, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87993698 is sourced from PubChem (CID 87993698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).