CID 87931857

C39H33Cl2SiZr-2 — CID 87931857

IUPAC—
SMILESCc1cc2c(-c3ccccc3)cccc2[cH-]1.Cc1cc2c(-c3ccccc3)cccc2[cH-]1.Cc1ccc([Si]=[Zr](Cl)Cl)cc1
InChIInChI=1S/2C16H13.C7H7Si.2ClH.Zr/c2*1-12-10-14-8-5-9-15(16(14)11-12)13-6-3-2-4-7-13;1-6-2-4-7(8)5-3-6;;;/h2*2-11H,1H3;2-5H,1H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyXFMSOEUTUJKHIN-UHFFFAOYSA-L
MW691.91 g/mol
LogP11.23
Rot. Bonds3

About CID 87931857

CID 87931857 (PubChem CID 87931857) has the molecular formula C39H33Cl2SiZr-2 and a molecular weight of 691.91 g/mol.

Molecular Properties

Compound NameCID 87931857
PubChem CID87931857
Molecular FormulaC39H33Cl2SiZr-2
Molecular Weight691.91 g/mol
Exact Mass689.08
IUPAC Name—
SMILESCc1cc2c(-c3ccccc3)cccc2[cH-]1.Cc1cc2c(-c3ccccc3)cccc2[cH-]1.Cc1ccc([Si]=[Zr](Cl)Cl)cc1
InChIInChI=1S/2C16H13.C7H7Si.2ClH.Zr/c2*1-12-10-14-8-5-9-15(16(14)11-12)13-6-3-2-4-7-13;1-6-2-4-7(8)5-3-6;;;/h2*2-11H,1H3;2-5H,1H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyXFMSOEUTUJKHIN-UHFFFAOYSA-L
XLogP11.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.91
LogP ≤ 511.23
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

bis(2-methyl-4-phenyl-1H-inden-1-ide);bis(titanium(2+));dichloride
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dichlorozirconium;2-methyl-4-(4-methylphenyl)-1H-inden-1-ide
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dichlorozirconium;2-methyl-4-phenyl-1H-inden-1-ide
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CID 173281930
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dichloro(propylidene)zirconium;bis(2-methyl-4-phenyl-1H-inden-1-ide)
CID 87925767
dichloro(dimethylsilylidene)zirconium;2-methyl-4-phenyl-1H-inden-1-ide;1,2,3,4-tetramethylcyclopenta-1,3-diene
CID 154075918
dimethylsilylidenezirconium(2+);bis(2-methyl-4-(4-phenylphenyl)-1H-inden-1-ide);dichloride
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CID 87993698
CID 87993698

Frequently Asked Questions

What is the IUPAC name of CID 87931857?
The IUPAC name of CID 87931857 (CID 87931857) is not available.
What is the SMILES notation for CID 87931857?
The canonical SMILES for CID 87931857 is Cc1cc2c(-c3ccccc3)cccc2[cH-]1.Cc1cc2c(-c3ccccc3)cccc2[cH-]1.Cc1ccc([Si]=[Zr](Cl)Cl)cc1.
What is the InChIKey of CID 87931857?
The InChIKey is XFMSOEUTUJKHIN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C16H13.C7H7Si.2ClH.Zr/c2*1-12-10-14-8-5-9-15(16(14)11-12)13-6-3-2-4-7-13;1-6-2-4-7(8)5-3-6;;;/h2*2-11H,1H3;2-5H,1H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of CID 87931857?
CID 87931857 has a molecular weight of 691.91 g/mol, XLogP of 11.23, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87931857 is sourced from PubChem (CID 87931857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).