bis(1-butyl-4-methylcyclopenta-1,3-diene);zirconium(4+);dichloride

C20H30Cl2Zr — CID 87358288

IUPACbis(1-butyl-4-methylcyclopenta-1,3-diene);zirconium(4+);dichloride
SMILESCCCCC1=C[C-]=C(C)C1.CCCCC1=C[C-]=C(C)C1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C10H15.2ClH.Zr/c2*1-3-4-5-10-7-6-9(2)8-10;;;/h2*7H,3-5,8H2,1-2H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyHPKJSSYKVOFAGB-UHFFFAOYSA-L
MW432.59 g/mol
LogP0.52
Rot. Bonds6

About bis(1-butyl-4-methylcyclopenta-1,3-diene);zirconium(4+);dichloride

bis(1-butyl-4-methylcyclopenta-1,3-diene);zirconium(4+);dichloride (PubChem CID 87358288) has the molecular formula C20H30Cl2Zr and a molecular weight of 432.59 g/mol. Its IUPAC name is bis(1-butyl-4-methylcyclopenta-1,3-diene);zirconium(4+);dichloride.

Molecular Properties

Compound Namebis(1-butyl-4-methylcyclopenta-1,3-diene);zirconium(4+);dichloride
PubChem CID87358288
Molecular FormulaC20H30Cl2Zr
Molecular Weight432.59 g/mol
Exact Mass430.08
IUPAC Namebis(1-butyl-4-methylcyclopenta-1,3-diene);zirconium(4+);dichloride
SMILESCCCCC1=C[C-]=C(C)C1.CCCCC1=C[C-]=C(C)C1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C10H15.2ClH.Zr/c2*1-3-4-5-10-7-6-9(2)8-10;;;/h2*7H,3-5,8H2,1-2H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyHPKJSSYKVOFAGB-UHFFFAOYSA-L
XLogP0.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 50.52
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

CID 173063860
CID 173063860
1-butyl-4-ethylcyclopenta-1,3-diene
CID 139667427
bis(1-butylcyclopenta-1,3-diene);zirconium(4+);dichloride
CID 87256883
3-butyl-2H-oxete
CID 141123822
1,2,3,4,5,6-hexabutylbenzene
CID 12586860
1-pentylcyclopropene
CID 159067584
bis(4-butyl-1,2-dimethylcyclopenta-1,3-diene);hafnium(4+);dichloride
CID 87376290
bis(3-butyl-1-methylcyclopenta-1,3-diene);vanadium(2+)
CID 173204075
bis(1-butyl-3-methylcyclopenta-1,3-diene);vanadium;trichloride
CID 173225707
25,26,27,28-tetrabutylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
CID 102468300
4-butyl-2,3-dihydro-1H-pyrrole
CID 147736582
1-dodecylcyclopropene
CID 22621656

Frequently Asked Questions

What is the IUPAC name of bis(1-butyl-4-methylcyclopenta-1,3-diene);zirconium(4+);dichloride?
The IUPAC name of bis(1-butyl-4-methylcyclopenta-1,3-diene);zirconium(4+);dichloride (CID 87358288) is bis(1-butyl-4-methylcyclopenta-1,3-diene);zirconium(4+);dichloride.
What is the SMILES notation for bis(1-butyl-4-methylcyclopenta-1,3-diene);zirconium(4+);dichloride?
The canonical SMILES for bis(1-butyl-4-methylcyclopenta-1,3-diene);zirconium(4+);dichloride is CCCCC1=C[C-]=C(C)C1.CCCCC1=C[C-]=C(C)C1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of bis(1-butyl-4-methylcyclopenta-1,3-diene);zirconium(4+);dichloride?
The InChIKey is HPKJSSYKVOFAGB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H15.2ClH.Zr/c2*1-3-4-5-10-7-6-9(2)8-10;;;/h2*7H,3-5,8H2,1-2H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(1-butyl-4-methylcyclopenta-1,3-diene);zirconium(4+);dichloride?
bis(1-butyl-4-methylcyclopenta-1,3-diene);zirconium(4+);dichloride has a molecular weight of 432.59 g/mol, XLogP of 0.52, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-butyl-4-methylcyclopenta-1,3-diene);zirconium(4+);dichloride is sourced from PubChem (CID 87358288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).