2-tert-butylcyclopenta-1,3-diene;carbanide;cyclopenta-1,3-diene;silylidenezirconium;dihydrochloride

C16H28Cl2SiZr-4 — CID 173108972

IUPAC2-tert-butylcyclopenta-1,3-diene;carbanide;cyclopenta-1,3-diene;silylidenezirconium;dihydrochloride
SMILESCC(C)(C)C1=CC[C-]=C1.Cl.Cl.[C-]1=CC=CC1.[CH3-].[CH3-].[SiH2]=[Zr]
InChIInChI=1S/C9H13.C5H5.2CH3.2ClH.H2Si.Zr/c1-9(2,3)8-6-4-5-7-8;1-2-4-5-3-1;;;;;;/h6-7H,4H2,1-3H3;1-3H,4H2;2*1H3;2*1H;1H2;/q4*-1;;;;
InChIKeyLJUGDDIUPGEVLN-UHFFFAOYSA-N
MW410.62 g/mol
LogP4.85
Rot. Bonds

About 2-tert-butylcyclopenta-1,3-diene;carbanide;cyclopenta-1,3-diene;silylidenezirconium;dihydrochloride

2-tert-butylcyclopenta-1,3-diene;carbanide;cyclopenta-1,3-diene;silylidenezirconium;dihydrochloride (PubChem CID 173108972) has the molecular formula C16H28Cl2SiZr-4 and a molecular weight of 410.62 g/mol. Its IUPAC name is 2-tert-butylcyclopenta-1,3-diene;carbanide;cyclopenta-1,3-diene;silylidenezirconium;dihydrochloride.

Molecular Properties

Compound Name2-tert-butylcyclopenta-1,3-diene;carbanide;cyclopenta-1,3-diene;silylidenezirconium;dihydrochloride
PubChem CID173108972
Molecular FormulaC16H28Cl2SiZr-4
Molecular Weight410.62 g/mol
Exact Mass408.04
IUPAC Name2-tert-butylcyclopenta-1,3-diene;carbanide;cyclopenta-1,3-diene;silylidenezirconium;dihydrochloride
SMILESCC(C)(C)C1=CC[C-]=C1.Cl.Cl.[C-]1=CC=CC1.[CH3-].[CH3-].[SiH2]=[Zr]
InChIInChI=1S/C9H13.C5H5.2CH3.2ClH.H2Si.Zr/c1-9(2,3)8-6-4-5-7-8;1-2-4-5-3-1;;;;;;/h6-7H,4H2,1-3H3;1-3H,4H2;2*1H3;2*1H;1H2;/q4*-1;;;;
InChIKeyLJUGDDIUPGEVLN-UHFFFAOYSA-N
XLogP4.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.62
LogP ≤ 54.85
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-tert-butylcyclopenta-1,3-diene);carbanide;germylidenezirconium;dihydrochloride
CID 173283747
carbanide;cyclopenta-1,3-diene;2-methylcyclopenta-1,3-diene;silylidenezirconium
CID 173079849
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-tert-butylcyclopenta-1,3-diene);ethene;hafnium(4+);dichloride
CID 174428648
bis(2-tert-butylcyclopenta-1,3-diene);methylidenezirconium(2+);dichloride
CID 22617529
carbanide;cyclopenta-1,3-diene;2-pentylcyclopenta-1,3-diene;silylidenezirconium
CID 173079852
tert-butylazanide;carbanide;cyclopenta-1,3-diene;titanium;dihydrochloride
CID 175060057
bis(2-tert-butylcyclopenta-1,3-diene);propan-2-ylidenezirconium(2+);difluoride
CID 87532027
carbanide;chloromethane;cyclopenta-1,3-diene;titanium(2+)
CID 19077938
carbanide;cyclopenta-1,3-diene;titanium(2+);hydrochloride
CID 174301832
carbanide;tris(cyclopenta-1,3-diene);tris(hafnium(4+));trihydrochloride
CID 173293314

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylcyclopenta-1,3-diene;carbanide;cyclopenta-1,3-diene;silylidenezirconium;dihydrochloride?
The IUPAC name of 2-tert-butylcyclopenta-1,3-diene;carbanide;cyclopenta-1,3-diene;silylidenezirconium;dihydrochloride (CID 173108972) is 2-tert-butylcyclopenta-1,3-diene;carbanide;cyclopenta-1,3-diene;silylidenezirconium;dihydrochloride.
What is the SMILES notation for 2-tert-butylcyclopenta-1,3-diene;carbanide;cyclopenta-1,3-diene;silylidenezirconium;dihydrochloride?
The canonical SMILES for 2-tert-butylcyclopenta-1,3-diene;carbanide;cyclopenta-1,3-diene;silylidenezirconium;dihydrochloride is CC(C)(C)C1=CC[C-]=C1.Cl.Cl.[C-]1=CC=CC1.[CH3-].[CH3-].[SiH2]=[Zr].
What is the InChIKey of 2-tert-butylcyclopenta-1,3-diene;carbanide;cyclopenta-1,3-diene;silylidenezirconium;dihydrochloride?
The InChIKey is LJUGDDIUPGEVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13.C5H5.2CH3.2ClH.H2Si.Zr/c1-9(2,3)8-6-4-5-7-8;1-2-4-5-3-1;;;;;;/h6-7H,4H2,1-3H3;1-3H,4H2;2*1H3;2*1H;1H2;/q4*-1;;;;.
What are the key properties of 2-tert-butylcyclopenta-1,3-diene;carbanide;cyclopenta-1,3-diene;silylidenezirconium;dihydrochloride?
2-tert-butylcyclopenta-1,3-diene;carbanide;cyclopenta-1,3-diene;silylidenezirconium;dihydrochloride has a molecular weight of 410.62 g/mol, XLogP of 4.85, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylcyclopenta-1,3-diene;carbanide;cyclopenta-1,3-diene;silylidenezirconium;dihydrochloride is sourced from PubChem (CID 173108972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).