bis(4-butyl-1,2-dimethylcyclopenta-1,3-diene);hafnium(4+);dichloride

C22H34Cl2Hf — CID 87376290

IUPACbis(4-butyl-1,2-dimethylcyclopenta-1,3-diene);hafnium(4+);dichloride
SMILESCCCCC1=[C-]C(C)=C(C)C1.CCCCC1=[C-]C(C)=C(C)C1.[Cl-].[Cl-].[Hf+4]
InChIInChI=1S/2C11H17.2ClH.Hf/c2*1-4-5-6-11-7-9(2)10(3)8-11;;;/h2*4-7H2,1-3H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyAQVULCHJMFSNQP-UHFFFAOYSA-L
MW547.91 g/mol
LogP1.30
Rot. Bonds6

About bis(4-butyl-1,2-dimethylcyclopenta-1,3-diene);hafnium(4+);dichloride

bis(4-butyl-1,2-dimethylcyclopenta-1,3-diene);hafnium(4+);dichloride (PubChem CID 87376290) has the molecular formula C22H34Cl2Hf and a molecular weight of 547.91 g/mol. Its IUPAC name is bis(4-butyl-1,2-dimethylcyclopenta-1,3-diene);hafnium(4+);dichloride.

Molecular Properties

Compound Namebis(4-butyl-1,2-dimethylcyclopenta-1,3-diene);hafnium(4+);dichloride
PubChem CID87376290
Molecular FormulaC22H34Cl2Hf
Molecular Weight547.91 g/mol
Exact Mass548.15
IUPAC Namebis(4-butyl-1,2-dimethylcyclopenta-1,3-diene);hafnium(4+);dichloride
SMILESCCCCC1=[C-]C(C)=C(C)C1.CCCCC1=[C-]C(C)=C(C)C1.[Cl-].[Cl-].[Hf+4]
InChIInChI=1S/2C11H17.2ClH.Hf/c2*1-4-5-6-11-7-9(2)10(3)8-11;;;/h2*4-7H2,1-3H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyAQVULCHJMFSNQP-UHFFFAOYSA-L
XLogP1.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.91
LogP ≤ 51.30
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

bis(1-butyl-3-methylcyclopenta-1,3-diene);vanadium;trichloride
CID 173225707
1,2,3,4,5,6-hexabutylbenzene
CID 12586860
bis(1-butylcyclopenta-1,3-diene);zirconium(4+);dichloride
CID 87256883
bis(1-butyl-4-methylcyclopenta-1,3-diene);zirconium(4+);dichloride
CID 87358288
1,3,5-tributyl-2,4,6-trimethylbenzene
CID 123628431
(2-tert-butyl-4-pentylcyclopenta-1,3-dien-1-yl)-(3,5-dimethylphenyl)silane;titanium(4+);trichloride
CID 173383847
bis(1-(3,4-dimethylcyclopenta-1,3-dien-1-yl)-4-methylbenzene);hafnium(4+);dichloride
CID 87970939
bis(3-butyl-1-methylcyclopenta-1,3-diene);vanadium(2+)
CID 173204075
3,5-dimethylcyclopenta-2,5-diene-1,2-diol
CID 58446340
1,2,3,4-tetrabutylcyclopenta-1,3-diene
CID 14094225
1-butyl-2-hexylcyclopropene
CID 134897823
1,3,5-tributyl-2,4,6-triethylbenzene
CID 10925571

Frequently Asked Questions

What is the IUPAC name of bis(4-butyl-1,2-dimethylcyclopenta-1,3-diene);hafnium(4+);dichloride?
The IUPAC name of bis(4-butyl-1,2-dimethylcyclopenta-1,3-diene);hafnium(4+);dichloride (CID 87376290) is bis(4-butyl-1,2-dimethylcyclopenta-1,3-diene);hafnium(4+);dichloride.
What is the SMILES notation for bis(4-butyl-1,2-dimethylcyclopenta-1,3-diene);hafnium(4+);dichloride?
The canonical SMILES for bis(4-butyl-1,2-dimethylcyclopenta-1,3-diene);hafnium(4+);dichloride is CCCCC1=[C-]C(C)=C(C)C1.CCCCC1=[C-]C(C)=C(C)C1.[Cl-].[Cl-].[Hf+4].
What is the InChIKey of bis(4-butyl-1,2-dimethylcyclopenta-1,3-diene);hafnium(4+);dichloride?
The InChIKey is AQVULCHJMFSNQP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C11H17.2ClH.Hf/c2*1-4-5-6-11-7-9(2)10(3)8-11;;;/h2*4-7H2,1-3H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(4-butyl-1,2-dimethylcyclopenta-1,3-diene);hafnium(4+);dichloride?
bis(4-butyl-1,2-dimethylcyclopenta-1,3-diene);hafnium(4+);dichloride has a molecular weight of 547.91 g/mol, XLogP of 1.30, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-butyl-1,2-dimethylcyclopenta-1,3-diene);hafnium(4+);dichloride is sourced from PubChem (CID 87376290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).