bis(2-methyl-4-phenyl-1H-inden-1-ide);phenylboranylidenezirconium(2+);dichloride

C38H31BCl2Zr-2 — CID 158019143

IUPACbis(2-methyl-4-phenyl-1H-inden-1-ide);phenylboranylidenezirconium(2+);dichloride
SMILESCc1cc2c(-c3ccccc3)cccc2[cH-]1.Cc1cc2c(-c3ccccc3)cccc2[cH-]1.[Cl-].[Cl-].[Zr+2]=Bc1ccccc1
InChIInChI=1S/2C16H13.C6H5B.2ClH.Zr/c2*1-12-10-14-8-5-9-15(16(14)11-12)13-6-3-2-4-7-13;7-6-4-2-1-3-5-6;;;/h2*2-11H,1H3;1-5H;2*1H;/q2*-1;;;;+2/p-2
InChIKeyBMCSOFPINAVKHZ-UHFFFAOYSA-L
MW660.61 g/mol
LogP3.55
Rot. Bonds3

About bis(2-methyl-4-phenyl-1H-inden-1-ide);phenylboranylidenezirconium(2+);dichloride

bis(2-methyl-4-phenyl-1H-inden-1-ide);phenylboranylidenezirconium(2+);dichloride (PubChem CID 158019143) has the molecular formula C38H31BCl2Zr-2 and a molecular weight of 660.61 g/mol. Its IUPAC name is bis(2-methyl-4-phenyl-1H-inden-1-ide);phenylboranylidenezirconium(2+);dichloride.

Molecular Properties

Compound Namebis(2-methyl-4-phenyl-1H-inden-1-ide);phenylboranylidenezirconium(2+);dichloride
PubChem CID158019143
Molecular FormulaC38H31BCl2Zr-2
Molecular Weight660.61 g/mol
Exact Mass658.10
IUPAC Namebis(2-methyl-4-phenyl-1H-inden-1-ide);phenylboranylidenezirconium(2+);dichloride
SMILESCc1cc2c(-c3ccccc3)cccc2[cH-]1.Cc1cc2c(-c3ccccc3)cccc2[cH-]1.[Cl-].[Cl-].[Zr+2]=Bc1ccccc1
InChIInChI=1S/2C16H13.C6H5B.2ClH.Zr/c2*1-12-10-14-8-5-9-15(16(14)11-12)13-6-3-2-4-7-13;7-6-4-2-1-3-5-6;;;/h2*2-11H,1H3;1-5H;2*1H;/q2*-1;;;;+2/p-2
InChIKeyBMCSOFPINAVKHZ-UHFFFAOYSA-L
XLogP3.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.61
LogP ≤ 53.55
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
CID 22104595
hafnium;2-methyl-4-phenyl-1H-inden-1-ide
CID 154081664
CID 173168918
CID 173168918
CID 173284099
CID 173284099
CID 173314158
CID 173314158
dimethylsilylidenezirconium(2+);bis(2-methyl-4-(4-phenylphenyl)-1H-inden-1-ide);dichloride
CID 173142029
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
tetrakis(2-methyl-4-phenyl-1H-inden-1-ide);bis([methyl(phenyl)silylidene]zirconium(2+));dichloride
CID 22335809
cyclopenta-1,3-diene;2-methyl-4-phenyl-1H-inden-1-ide;zirconium(4+);dichloride
CID 160745870
CID 87993698
CID 87993698
CID 150666493
CID 150666493

Frequently Asked Questions

What is the IUPAC name of bis(2-methyl-4-phenyl-1H-inden-1-ide);phenylboranylidenezirconium(2+);dichloride?
The IUPAC name of bis(2-methyl-4-phenyl-1H-inden-1-ide);phenylboranylidenezirconium(2+);dichloride (CID 158019143) is bis(2-methyl-4-phenyl-1H-inden-1-ide);phenylboranylidenezirconium(2+);dichloride.
What is the SMILES notation for bis(2-methyl-4-phenyl-1H-inden-1-ide);phenylboranylidenezirconium(2+);dichloride?
The canonical SMILES for bis(2-methyl-4-phenyl-1H-inden-1-ide);phenylboranylidenezirconium(2+);dichloride is Cc1cc2c(-c3ccccc3)cccc2[cH-]1.Cc1cc2c(-c3ccccc3)cccc2[cH-]1.[Cl-].[Cl-].[Zr+2]=Bc1ccccc1.
What is the InChIKey of bis(2-methyl-4-phenyl-1H-inden-1-ide);phenylboranylidenezirconium(2+);dichloride?
The InChIKey is BMCSOFPINAVKHZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C16H13.C6H5B.2ClH.Zr/c2*1-12-10-14-8-5-9-15(16(14)11-12)13-6-3-2-4-7-13;7-6-4-2-1-3-5-6;;;/h2*2-11H,1H3;1-5H;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of bis(2-methyl-4-phenyl-1H-inden-1-ide);phenylboranylidenezirconium(2+);dichloride?
bis(2-methyl-4-phenyl-1H-inden-1-ide);phenylboranylidenezirconium(2+);dichloride has a molecular weight of 660.61 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methyl-4-phenyl-1H-inden-1-ide);phenylboranylidenezirconium(2+);dichloride is sourced from PubChem (CID 158019143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).