bis(cyclohexane);cyclopenta-1,3-diene;2-methylcyclopenta-1,3-diene;silylidenezirconium;dihydrochloride

C23H38Cl2SiZr-4 — CID 173008631

IUPACbis(cyclohexane);cyclopenta-1,3-diene;2-methylcyclopenta-1,3-diene;silylidenezirconium;dihydrochloride
SMILESCC1=[C-]CC=C1.Cl.Cl.[C-]1=CC=CC1.[CH-]1CCCCC1.[CH-]1CCCCC1.[SiH2]=[Zr]
InChIInChI=1S/C6H7.2C6H11.C5H5.2ClH.H2Si.Zr/c1-6-4-2-3-5-6;2*1-2-4-6-5-3-1;1-2-4-5-3-1;;;;/h2,4H,3H2,1H3;2*1H,2-6H2;1-3H,4H2;2*1H;1H2;/q4*-1;;;;
InChIKeyXTJJTJFYLNCUDW-UHFFFAOYSA-N
MW504.77 g/mol
LogP7.24
Rot. Bonds

About bis(cyclohexane);cyclopenta-1,3-diene;2-methylcyclopenta-1,3-diene;silylidenezirconium;dihydrochloride

bis(cyclohexane);cyclopenta-1,3-diene;2-methylcyclopenta-1,3-diene;silylidenezirconium;dihydrochloride (PubChem CID 173008631) has the molecular formula C23H38Cl2SiZr-4 and a molecular weight of 504.77 g/mol. Its IUPAC name is bis(cyclohexane);cyclopenta-1,3-diene;2-methylcyclopenta-1,3-diene;silylidenezirconium;dihydrochloride.

Molecular Properties

Compound Namebis(cyclohexane);cyclopenta-1,3-diene;2-methylcyclopenta-1,3-diene;silylidenezirconium;dihydrochloride
PubChem CID173008631
Molecular FormulaC23H38Cl2SiZr-4
Molecular Weight504.77 g/mol
Exact Mass502.12
IUPAC Namebis(cyclohexane);cyclopenta-1,3-diene;2-methylcyclopenta-1,3-diene;silylidenezirconium;dihydrochloride
SMILESCC1=[C-]CC=C1.Cl.Cl.[C-]1=CC=CC1.[CH-]1CCCCC1.[CH-]1CCCCC1.[SiH2]=[Zr]
InChIInChI=1S/C6H7.2C6H11.C5H5.2ClH.H2Si.Zr/c1-6-4-2-3-5-6;2*1-2-4-6-5-3-1;1-2-4-5-3-1;;;;/h2,4H,3H2,1H3;2*1H,2-6H2;1-3H,4H2;2*1H;1H2;/q4*-1;;;;
InChIKeyXTJJTJFYLNCUDW-UHFFFAOYSA-N
XLogP7.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.77
LogP ≤ 57.24
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

cyclopenta-1,3-diene;ethane;2-methylcyclopenta-1,3-diene;silylidenezirconium;dihydrochloride
CID 173008550
benzene;cyclopenta-1,3-diene;2-methylcyclopenta-1,3-diene;silylidenezirconium;dihydrochloride
CID 173008627
cyclopenta-1,3-diene;hydride;2-methylcyclopenta-1,3-diene;zirconium(2+)
CID 173138312
carbanide;bis(cyclopenta-1,3-diene);silylidenezirconium;dihydrochloride
CID 173008932
bis(2-tert-butylcyclopenta-1,3-diene);carbanide;tetrakis(cyclopenta-1,3-diene);silylidenezirconium;bis(zirconium(2+));hexahydrochloride
CID 173060860
bis(2-methylcyclopenta-1,3-diene);zirconium;trihydrobromide;trihydrochloride
CID 175124905
chromium;2-methylcyclopenta-1,3-diene
CID 173304853
hafnium;2-methylcyclopenta-1,3-diene
CID 173074070
2-methylcyclopenta-1,3-diene;scandium
CID 174626316
manganese;2-methylcyclopenta-1,3-diene
CID 67103355
ethane;hafnium;2-methylcyclopenta-1,3-diene;hydrochloride
CID 174356034
bis(2-methylcyclopenta-1,3-diene);methylidenetitanium(2+);dihydrochloride
CID 87997780

Frequently Asked Questions

What is the IUPAC name of bis(cyclohexane);cyclopenta-1,3-diene;2-methylcyclopenta-1,3-diene;silylidenezirconium;dihydrochloride?
The IUPAC name of bis(cyclohexane);cyclopenta-1,3-diene;2-methylcyclopenta-1,3-diene;silylidenezirconium;dihydrochloride (CID 173008631) is bis(cyclohexane);cyclopenta-1,3-diene;2-methylcyclopenta-1,3-diene;silylidenezirconium;dihydrochloride.
What is the SMILES notation for bis(cyclohexane);cyclopenta-1,3-diene;2-methylcyclopenta-1,3-diene;silylidenezirconium;dihydrochloride?
The canonical SMILES for bis(cyclohexane);cyclopenta-1,3-diene;2-methylcyclopenta-1,3-diene;silylidenezirconium;dihydrochloride is CC1=[C-]CC=C1.Cl.Cl.[C-]1=CC=CC1.[CH-]1CCCCC1.[CH-]1CCCCC1.[SiH2]=[Zr].
What is the InChIKey of bis(cyclohexane);cyclopenta-1,3-diene;2-methylcyclopenta-1,3-diene;silylidenezirconium;dihydrochloride?
The InChIKey is XTJJTJFYLNCUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7.2C6H11.C5H5.2ClH.H2Si.Zr/c1-6-4-2-3-5-6;2*1-2-4-6-5-3-1;1-2-4-5-3-1;;;;/h2,4H,3H2,1H3;2*1H,2-6H2;1-3H,4H2;2*1H;1H2;/q4*-1;;;;.
What are the key properties of bis(cyclohexane);cyclopenta-1,3-diene;2-methylcyclopenta-1,3-diene;silylidenezirconium;dihydrochloride?
bis(cyclohexane);cyclopenta-1,3-diene;2-methylcyclopenta-1,3-diene;silylidenezirconium;dihydrochloride has a molecular weight of 504.77 g/mol, XLogP of 7.24, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclohexane);cyclopenta-1,3-diene;2-methylcyclopenta-1,3-diene;silylidenezirconium;dihydrochloride is sourced from PubChem (CID 173008631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).