bis(3-butyl-1-methylcyclopenta-1,3-diene);carbanide;silylidenezirconium;dihydrochloride

C22H40Cl2SiZr-4 — CID 173299833

IUPACbis(3-butyl-1-methylcyclopenta-1,3-diene);carbanide;silylidenezirconium;dihydrochloride
SMILESCCCCC1=[C-]CC(C)=C1.CCCCC1=[C-]CC(C)=C1.Cl.Cl.[CH3-].[CH3-].[SiH2]=[Zr]
InChIInChI=1S/2C10H15.2CH3.2ClH.H2Si.Zr/c2*1-3-4-5-10-7-6-9(2)8-10;;;;;;/h2*8H,3-6H2,1-2H3;2*1H3;2*1H;1H2;/q4*-1;;;;
InChIKeyYVHIZWUSSNXQAN-UHFFFAOYSA-N
MW494.78 g/mol
LogP7.34
Rot. Bonds6

About bis(3-butyl-1-methylcyclopenta-1,3-diene);carbanide;silylidenezirconium;dihydrochloride

bis(3-butyl-1-methylcyclopenta-1,3-diene);carbanide;silylidenezirconium;dihydrochloride (PubChem CID 173299833) has the molecular formula C22H40Cl2SiZr-4 and a molecular weight of 494.78 g/mol. Its IUPAC name is bis(3-butyl-1-methylcyclopenta-1,3-diene);carbanide;silylidenezirconium;dihydrochloride.

Molecular Properties

Compound Namebis(3-butyl-1-methylcyclopenta-1,3-diene);carbanide;silylidenezirconium;dihydrochloride
PubChem CID173299833
Molecular FormulaC22H40Cl2SiZr-4
Molecular Weight494.78 g/mol
Exact Mass492.13
IUPAC Namebis(3-butyl-1-methylcyclopenta-1,3-diene);carbanide;silylidenezirconium;dihydrochloride
SMILESCCCCC1=[C-]CC(C)=C1.CCCCC1=[C-]CC(C)=C1.Cl.Cl.[CH3-].[CH3-].[SiH2]=[Zr]
InChIInChI=1S/2C10H15.2CH3.2ClH.H2Si.Zr/c2*1-3-4-5-10-7-6-9(2)8-10;;;;;;/h2*8H,3-6H2,1-2H3;2*1H3;2*1H;1H2;/q4*-1;;;;
InChIKeyYVHIZWUSSNXQAN-UHFFFAOYSA-N
XLogP7.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.78
LogP ≤ 57.34
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

3-ethyl-1-methylcyclopenta-1,3-diene;titanium;dihydrochloride
CID 174394149
bis(1-butyl-3-propylcyclopenta-1,3-diene);carbanide;silylidenetitanium;dihydrochloride
CID 173299518
1-butyl-3-propylcyclopenta-1,3-diene;hafnium
CID 173313235
bis(1-tert-butyl-3-propylcyclopenta-1,3-diene);carbanide;silylidenetitanium;dihydrochloride
CID 173304762
bis(1-butyl-3-propan-2-ylcyclopenta-1,3-diene);carbanide;silylidenetitanium;dihydrochloride
CID 173304769
carbanide;bis(3-methyl-1-propylcyclopenta-1,3-diene);silylidenetitanium;dihydrochloride
CID 173299524
bis(2-butylcyclopenta-1,3-diene);methylidenezirconium(2+);dihydrochloride
CID 87997533
CID 172996603
CID 172996603
bis(2-butylcyclopenta-1,3-diene);titanium(4+);dichloride
CID 53471296
2-butylcyclopenta-1,3-diene;hafnium;dibromide
CID 174700616
bis(2-butylcyclopenta-1,3-diene);hydride;titanium(4+)
CID 22023571
2-butylcyclopenta-1,3-diene;titanium(3+);dichloride
CID 87550907

Frequently Asked Questions

What is the IUPAC name of bis(3-butyl-1-methylcyclopenta-1,3-diene);carbanide;silylidenezirconium;dihydrochloride?
The IUPAC name of bis(3-butyl-1-methylcyclopenta-1,3-diene);carbanide;silylidenezirconium;dihydrochloride (CID 173299833) is bis(3-butyl-1-methylcyclopenta-1,3-diene);carbanide;silylidenezirconium;dihydrochloride.
What is the SMILES notation for bis(3-butyl-1-methylcyclopenta-1,3-diene);carbanide;silylidenezirconium;dihydrochloride?
The canonical SMILES for bis(3-butyl-1-methylcyclopenta-1,3-diene);carbanide;silylidenezirconium;dihydrochloride is CCCCC1=[C-]CC(C)=C1.CCCCC1=[C-]CC(C)=C1.Cl.Cl.[CH3-].[CH3-].[SiH2]=[Zr].
What is the InChIKey of bis(3-butyl-1-methylcyclopenta-1,3-diene);carbanide;silylidenezirconium;dihydrochloride?
The InChIKey is YVHIZWUSSNXQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H15.2CH3.2ClH.H2Si.Zr/c2*1-3-4-5-10-7-6-9(2)8-10;;;;;;/h2*8H,3-6H2,1-2H3;2*1H3;2*1H;1H2;/q4*-1;;;;.
What are the key properties of bis(3-butyl-1-methylcyclopenta-1,3-diene);carbanide;silylidenezirconium;dihydrochloride?
bis(3-butyl-1-methylcyclopenta-1,3-diene);carbanide;silylidenezirconium;dihydrochloride has a molecular weight of 494.78 g/mol, XLogP of 7.34, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-butyl-1-methylcyclopenta-1,3-diene);carbanide;silylidenezirconium;dihydrochloride is sourced from PubChem (CID 173299833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).