bis(1-butyl-2-methylcyclopenta-1,3-diene);zirconium(2+);dichloride

C20H32Cl2Zr — CID 159165203

IUPACbis(1-butyl-2-methylcyclopenta-1,3-diene);zirconium(2+);dichloride
SMILESCCCCC1=C(C)C=CC1.CCCCC1=C(C)C=CC1.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/2C10H16.2ClH.Zr/c2*1-3-4-7-10-8-5-6-9(10)2;;;/h2*5-6H,3-4,7-8H2,1-2H3;2*1H;/q;;;;+2/p-2
InChIKeyKKZCOLKLAKOSSX-UHFFFAOYSA-L
MW434.61 g/mol
LogP0.91
Rot. Bonds6

About bis(1-butyl-2-methylcyclopenta-1,3-diene);zirconium(2+);dichloride

bis(1-butyl-2-methylcyclopenta-1,3-diene);zirconium(2+);dichloride (PubChem CID 159165203) has the molecular formula C20H32Cl2Zr and a molecular weight of 434.61 g/mol. Its IUPAC name is bis(1-butyl-2-methylcyclopenta-1,3-diene);zirconium(2+);dichloride.

Molecular Properties

Compound Namebis(1-butyl-2-methylcyclopenta-1,3-diene);zirconium(2+);dichloride
PubChem CID159165203
Molecular FormulaC20H32Cl2Zr
Molecular Weight434.61 g/mol
Exact Mass432.09
IUPAC Namebis(1-butyl-2-methylcyclopenta-1,3-diene);zirconium(2+);dichloride
SMILESCCCCC1=C(C)C=CC1.CCCCC1=C(C)C=CC1.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/2C10H16.2ClH.Zr/c2*1-3-4-7-10-8-5-6-9(10)2;;;/h2*5-6H,3-4,7-8H2,1-2H3;2*1H;/q;;;;+2/p-2
InChIKeyKKZCOLKLAKOSSX-UHFFFAOYSA-L
XLogP0.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.61
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-butyl-2-methylcyclopenta-1,3-diene
CID 11252040
1-ethyl-2-methylcyclopenta-1,3-diene
CID 18355720
butane;ethane;pentane;1,3,4-trimethylcyclohepta-1,3,5-triene
CID 176966621
1-ethyl-2-methylcyclohepta-1,3,5-triene
CID 143683160
1-butyl-2-ethyl-3-methylcyclopenta-1,3-diene
CID 139667512
butylazanide;1-methanidyl-2-(2-methylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);dichloride
CID 23014951
4-butyl-5-methyl-2,3-dihydroselenophene
CID 173132021
1-methyl-2-propylcyclohexa-1,4-diene
CID 165065893
1,2,3,4,5,6-hexabutylbenzene
CID 12586860
1-butyl-2-hexylcyclopropene
CID 134897823
1,2,3,4-tetrabutylcyclopenta-1,3-diene
CID 14094225
bis(1-butyl-3-methylcyclopenta-1,3-diene);vanadium;trichloride
CID 173225707

Frequently Asked Questions

What is the IUPAC name of bis(1-butyl-2-methylcyclopenta-1,3-diene);zirconium(2+);dichloride?
The IUPAC name of bis(1-butyl-2-methylcyclopenta-1,3-diene);zirconium(2+);dichloride (CID 159165203) is bis(1-butyl-2-methylcyclopenta-1,3-diene);zirconium(2+);dichloride.
What is the SMILES notation for bis(1-butyl-2-methylcyclopenta-1,3-diene);zirconium(2+);dichloride?
The canonical SMILES for bis(1-butyl-2-methylcyclopenta-1,3-diene);zirconium(2+);dichloride is CCCCC1=C(C)C=CC1.CCCCC1=C(C)C=CC1.[Cl-].[Cl-].[Zr+2].
What is the InChIKey of bis(1-butyl-2-methylcyclopenta-1,3-diene);zirconium(2+);dichloride?
The InChIKey is KKZCOLKLAKOSSX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H16.2ClH.Zr/c2*1-3-4-7-10-8-5-6-9(10)2;;;/h2*5-6H,3-4,7-8H2,1-2H3;2*1H;/q;;;;+2/p-2.
What are the key properties of bis(1-butyl-2-methylcyclopenta-1,3-diene);zirconium(2+);dichloride?
bis(1-butyl-2-methylcyclopenta-1,3-diene);zirconium(2+);dichloride has a molecular weight of 434.61 g/mol, XLogP of 0.91, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-butyl-2-methylcyclopenta-1,3-diene);zirconium(2+);dichloride is sourced from PubChem (CID 159165203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).