CID 87846971

C36H36Cl2SiZr-4 — CID 87846971

IUPAC—
SMILESCc1cc2c(-c3ccccc3)c(C)ccc2[cH-]1.Cc1cc2c(-c3ccccc3)c(C)ccc2[cH-]1.[CH3-].[CH3-].[Cl-].[Cl-].[Si]=[Zr+2]
InChIInChI=1S/2C17H15.2CH3.2ClH.Si.Zr/c2*1-12-10-15-9-8-13(2)17(16(15)11-12)14-6-4-3-5-7-14;;;;;;/h2*3-11H,1-2H3;2*1H3;2*1H;;/q4*-1;;;;+2/p-2
InChIKeyIPGHVCJIPVJNEQ-UHFFFAOYSA-L
MW658.90 g/mol
LogP4.21
Rot. Bonds2

About CID 87846971

CID 87846971 (PubChem CID 87846971) has the molecular formula C36H36Cl2SiZr-4 and a molecular weight of 658.90 g/mol.

Molecular Properties

Compound NameCID 87846971
PubChem CID87846971
Molecular FormulaC36H36Cl2SiZr-4
Molecular Weight658.90 g/mol
Exact Mass656.10
IUPAC Name—
SMILESCc1cc2c(-c3ccccc3)c(C)ccc2[cH-]1.Cc1cc2c(-c3ccccc3)c(C)ccc2[cH-]1.[CH3-].[CH3-].[Cl-].[Cl-].[Si]=[Zr+2]
InChIInChI=1S/2C17H15.2CH3.2ClH.Si.Zr/c2*1-12-10-15-9-8-13(2)17(16(15)11-12)14-6-4-3-5-7-14;;;;;;/h2*3-11H,1-2H3;2*1H3;2*1H;;/q4*-1;;;;+2/p-2
InChIKeyIPGHVCJIPVJNEQ-UHFFFAOYSA-L
XLogP4.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.90
LogP ≤ 54.21
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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dichloro(dimethylsilylidene)zirconium;bis(2,5-dimethyl-4-phenyl-1H-inden-1-ide)
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4-(3,5-dimethylphenyl)-2,5-dimethyl-1H-inden-1-ide;zirconium(3+);dichloride
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CID 87847849
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bis(2-(5-methyl-4-phenyl-1H-inden-1-id-2-yl)furan);zirconium(4+);dichloride
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CID 87358362
CID 87358362
CID 173168918
CID 173168918
cyclopenta-1,3-diene;2-methyl-4-phenyl-1H-inden-1-ide;zirconium(4+);dichloride
CID 160745870
CID 87993698
CID 87993698
bis(2-methyl-4-phenyl-1H-inden-1-ide);bis(titanium(2+));dichloride
CID 22104595
2-(5-methyl-4-phenyl-1H-inden-1-id-2-yl)furan;zirconium
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Frequently Asked Questions

What is the IUPAC name of CID 87846971?
The IUPAC name of CID 87846971 (CID 87846971) is not available.
What is the SMILES notation for CID 87846971?
The canonical SMILES for CID 87846971 is Cc1cc2c(-c3ccccc3)c(C)ccc2[cH-]1.Cc1cc2c(-c3ccccc3)c(C)ccc2[cH-]1.[CH3-].[CH3-].[Cl-].[Cl-].[Si]=[Zr+2].
What is the InChIKey of CID 87846971?
The InChIKey is IPGHVCJIPVJNEQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C17H15.2CH3.2ClH.Si.Zr/c2*1-12-10-15-9-8-13(2)17(16(15)11-12)14-6-4-3-5-7-14;;;;;;/h2*3-11H,1-2H3;2*1H3;2*1H;;/q4*-1;;;;+2/p-2.
What are the key properties of CID 87846971?
CID 87846971 has a molecular weight of 658.90 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87846971 is sourced from PubChem (CID 87846971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).