bis(cyclohexylidenezirconium(2+));tetrakis(1H-inden-1-ide);dichloride

C48H48Cl2Zr2-2 — CID 18410029

IUPACbis(cyclohexylidenezirconium(2+));tetrakis(1H-inden-1-ide);dichloride
SMILES[Cl-].[Cl-].[Zr+2]=C1CCCCC1.[Zr+2]=C1CCCCC1.c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/4C9H7.2C6H10.2ClH.2Zr/c4*1-2-5-9-7-3-6-8(9)4-1;2*1-2-4-6-5-3-1;;;;/h4*1-7H;2*1-5H2;2*1H;;/q4*-1;;;;;2*+2/p-2
InChIKeyRSFRBYIRQJLQMI-UHFFFAOYSA-L
MW878.27 g/mol
LogP7.58
Rot. Bonds

About bis(cyclohexylidenezirconium(2+));tetrakis(1H-inden-1-ide);dichloride

bis(cyclohexylidenezirconium(2+));tetrakis(1H-inden-1-ide);dichloride (PubChem CID 18410029) has the molecular formula C48H48Cl2Zr2-2 and a molecular weight of 878.27 g/mol. Its IUPAC name is bis(cyclohexylidenezirconium(2+));tetrakis(1H-inden-1-ide);dichloride.

Molecular Properties

Compound Namebis(cyclohexylidenezirconium(2+));tetrakis(1H-inden-1-ide);dichloride
PubChem CID18410029
Molecular FormulaC48H48Cl2Zr2-2
Molecular Weight878.27 g/mol
Exact Mass874.12
IUPAC Namebis(cyclohexylidenezirconium(2+));tetrakis(1H-inden-1-ide);dichloride
SMILES[Cl-].[Cl-].[Zr+2]=C1CCCCC1.[Zr+2]=C1CCCCC1.c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/4C9H7.2C6H10.2ClH.2Zr/c4*1-2-5-9-7-3-6-8(9)4-1;2*1-2-4-6-5-3-1;;;;/h4*1-7H;2*1-5H2;2*1H;;/q4*-1;;;;;2*+2/p-2
InChIKeyRSFRBYIRQJLQMI-UHFFFAOYSA-L
XLogP7.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.27
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

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CID 71421360
carbanide;1H-inden-1-ide;titanium(3+);trichloride
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azanide;1H-inden-1-ide;titanium(4+);dichloride
CID 175964725
tetrakis(1H-inden-1-ide);bis(methylidenetitanium(2+));dichloride
CID 22327850
1H-inden-1-ide;titanium(3+);difluoride
CID 87792956
1H-inden-1-ide;titanium;dihydrochloride
CID 87738152
magnesium;1H-inden-1-ide;bromide
CID 12823996
cyclopenta-1,3-diene;dimethylgermylidenezirconium(2+);1H-inden-1-ide;dichloride
CID 158276689
CID 22311255
CID 22311255
dimethylphosphane;1H-inden-1-ide;zirconium(4+);trichloride
CID 157067966
CID 173020182
CID 173020182
dibromozirconium;1H-inden-1-ide
CID 173211982

Frequently Asked Questions

What is the IUPAC name of bis(cyclohexylidenezirconium(2+));tetrakis(1H-inden-1-ide);dichloride?
The IUPAC name of bis(cyclohexylidenezirconium(2+));tetrakis(1H-inden-1-ide);dichloride (CID 18410029) is bis(cyclohexylidenezirconium(2+));tetrakis(1H-inden-1-ide);dichloride.
What is the SMILES notation for bis(cyclohexylidenezirconium(2+));tetrakis(1H-inden-1-ide);dichloride?
The canonical SMILES for bis(cyclohexylidenezirconium(2+));tetrakis(1H-inden-1-ide);dichloride is [Cl-].[Cl-].[Zr+2]=C1CCCCC1.[Zr+2]=C1CCCCC1.c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1.
What is the InChIKey of bis(cyclohexylidenezirconium(2+));tetrakis(1H-inden-1-ide);dichloride?
The InChIKey is RSFRBYIRQJLQMI-UHFFFAOYSA-L. The full InChI is InChI=1S/4C9H7.2C6H10.2ClH.2Zr/c4*1-2-5-9-7-3-6-8(9)4-1;2*1-2-4-6-5-3-1;;;;/h4*1-7H;2*1-5H2;2*1H;;/q4*-1;;;;;2*+2/p-2.
What are the key properties of bis(cyclohexylidenezirconium(2+));tetrakis(1H-inden-1-ide);dichloride?
bis(cyclohexylidenezirconium(2+));tetrakis(1H-inden-1-ide);dichloride has a molecular weight of 878.27 g/mol, XLogP of 7.58, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclohexylidenezirconium(2+));tetrakis(1H-inden-1-ide);dichloride is sourced from PubChem (CID 18410029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).