bis(2-tert-butylcyclopenta-1,3-diene);zirconium(4+);dichloride

C18H26Cl2Zr — CID 22323813

IUPACbis(2-tert-butylcyclopenta-1,3-diene);zirconium(4+);dichloride
SMILESCC(C)(C)C1=[C-]CC=C1.CC(C)(C)C1=[C-]CC=C1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C9H13.2ClH.Zr/c2*1-9(2,3)8-6-4-5-7-8;;;/h2*4,6H,5H2,1-3H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyMHQMSFSHQBJUHE-UHFFFAOYSA-L
MW404.54 g/mol
LogP-0.55
Rot. Bonds

About bis(2-tert-butylcyclopenta-1,3-diene);zirconium(4+);dichloride

bis(2-tert-butylcyclopenta-1,3-diene);zirconium(4+);dichloride (PubChem CID 22323813) has the molecular formula C18H26Cl2Zr and a molecular weight of 404.54 g/mol. Its IUPAC name is bis(2-tert-butylcyclopenta-1,3-diene);zirconium(4+);dichloride.

Molecular Properties

Compound Namebis(2-tert-butylcyclopenta-1,3-diene);zirconium(4+);dichloride
PubChem CID22323813
Molecular FormulaC18H26Cl2Zr
Molecular Weight404.54 g/mol
Exact Mass402.05
IUPAC Namebis(2-tert-butylcyclopenta-1,3-diene);zirconium(4+);dichloride
SMILESCC(C)(C)C1=[C-]CC=C1.CC(C)(C)C1=[C-]CC=C1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C9H13.2ClH.Zr/c2*1-9(2,3)8-6-4-5-7-8;;;/h2*4,6H,5H2,1-3H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyMHQMSFSHQBJUHE-UHFFFAOYSA-L
XLogP-0.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 5-0.55
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

Zirconium, dichloro(((1,2,3,4,5-eta)-3-(1,1-dimethylethyl)-2,4-cyclopentadien-1-ylidene)(1-methylethylidene)((1,2,3,3a,7a-eta)-2-methyl-1H-inden-1-ylidene))-
CID 134814661
Zirconium(4+) chloride 2-ethylcyclopenta-1,3-dien-1-ide (1/2/2)
CID 21226306
Hafnium 2-tert-butylcyclopenta-1,3-dien-1-ide methanide (1/2/2)
CID 73988869
Hafnium chloride 2-tert-butylcyclopenta-1,3-dien-1-ide (1/2/2)
CID 74765427
2-tert-Butyl-5-(propan-2-ylidene)cyclopenta-1,3-diene
CID 14688283
Bis(pentamethylcyclo-pentadienyl)zirconiumdichloride
CID 129695134
Chloro(pentamethylcyclopentadienyl)(cyclooctadiene) Ruthenium II
CID 84820140
CID 170842649
CID 170842649
(5E)-2-tert-butyl-5-(3-tert-butylcyclopenta-2,4-dien-1-ylidene)cyclopenta-1,3-diene
CID 13040099
2-Tert-butyl-5-(3-tert-butylcyclopenta-2,4-dien-1-yl)cyclopenta-1,3-diene
CID 134897818
5-(3,3-Dimethylbutylidene)cyclopenta-1,3-diene
CID 134897932
2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;3-methyl-5H-inden-7a-ide;zirconium(4+);dichloride
CID 170854442

Frequently Asked Questions

What is the IUPAC name of bis(2-tert-butylcyclopenta-1,3-diene);zirconium(4+);dichloride?
The IUPAC name of bis(2-tert-butylcyclopenta-1,3-diene);zirconium(4+);dichloride (CID 22323813) is bis(2-tert-butylcyclopenta-1,3-diene);zirconium(4+);dichloride.
What is the SMILES notation for bis(2-tert-butylcyclopenta-1,3-diene);zirconium(4+);dichloride?
The canonical SMILES for bis(2-tert-butylcyclopenta-1,3-diene);zirconium(4+);dichloride is CC(C)(C)C1=[C-]CC=C1.CC(C)(C)C1=[C-]CC=C1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of bis(2-tert-butylcyclopenta-1,3-diene);zirconium(4+);dichloride?
The InChIKey is MHQMSFSHQBJUHE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H13.2ClH.Zr/c2*1-9(2,3)8-6-4-5-7-8;;;/h2*4,6H,5H2,1-3H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(2-tert-butylcyclopenta-1,3-diene);zirconium(4+);dichloride?
bis(2-tert-butylcyclopenta-1,3-diene);zirconium(4+);dichloride has a molecular weight of 404.54 g/mol, XLogP of -0.55, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-tert-butylcyclopenta-1,3-diene);zirconium(4+);dichloride is sourced from PubChem (CID 22323813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).