bis(1-butyl-3-methylcyclopenta-1,3-diene);vanadium;trichloride

C20H30Cl3V-5 — CID 173225707

IUPACbis(1-butyl-3-methylcyclopenta-1,3-diene);vanadium;trichloride
SMILESCCCCC1=[C-]C(C)=CC1.CCCCC1=[C-]C(C)=CC1.[Cl-].[Cl-].[Cl-].[V]
InChIInChI=1S/2C10H15.3ClH.V/c2*1-3-4-5-10-7-6-9(2)8-10;;;;/h2*6H,3-5,7H2,1-2H3;3*1H;/q2*-1;;;;/p-3
InChIKeyMBTRWIKGONCMJM-UHFFFAOYSA-K
MW427.76 g/mol
LogP-2.48
Rot. Bonds6

About bis(1-butyl-3-methylcyclopenta-1,3-diene);vanadium;trichloride

bis(1-butyl-3-methylcyclopenta-1,3-diene);vanadium;trichloride (PubChem CID 173225707) has the molecular formula C20H30Cl3V-5 and a molecular weight of 427.76 g/mol. Its IUPAC name is bis(1-butyl-3-methylcyclopenta-1,3-diene);vanadium;trichloride.

Molecular Properties

Compound Namebis(1-butyl-3-methylcyclopenta-1,3-diene);vanadium;trichloride
PubChem CID173225707
Molecular FormulaC20H30Cl3V-5
Molecular Weight427.76 g/mol
Exact Mass426.09
IUPAC Namebis(1-butyl-3-methylcyclopenta-1,3-diene);vanadium;trichloride
SMILESCCCCC1=[C-]C(C)=CC1.CCCCC1=[C-]C(C)=CC1.[Cl-].[Cl-].[Cl-].[V]
InChIInChI=1S/2C10H15.3ClH.V/c2*1-3-4-5-10-7-6-9(2)8-10;;;;/h2*6H,3-5,7H2,1-2H3;3*1H;/q2*-1;;;;/p-3
InChIKeyMBTRWIKGONCMJM-UHFFFAOYSA-K
XLogP-2.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.76
LogP ≤ 5-2.48
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-ethyl-3-methylcyclopenta-1,3-diene);zirconium(2+)
CID 173020265
bis(1-butylcyclopenta-1,3-diene);zirconium(4+);dichloride
CID 87256883
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
1,2,3,4,5,6-hexabutylbenzene
CID 12586860
bis(3-butyl-1-methylcyclopenta-1,3-diene);hafnium;methoxymethane
CID 175392923
1,3-dimethylcyclopenta-1,3-diene;vanadium(4+);trichloride
CID 158137341
1,3,5-tributyl-2,4,6-triethylbenzene
CID 10925571
1-pentylcyclopropene
CID 159067584
1-butyl-2-ethyl-3-methylcyclopenta-1,3-diene
CID 139667512
bis(1-butyl-2-methylcyclopenta-1,3-diene);zirconium(2+);dichloride
CID 159165203
bis(2-butyl-3-methylcyclopenta-1,3-diene);zirconium(2+)
CID 18003155

Frequently Asked Questions

What is the IUPAC name of bis(1-butyl-3-methylcyclopenta-1,3-diene);vanadium;trichloride?
The IUPAC name of bis(1-butyl-3-methylcyclopenta-1,3-diene);vanadium;trichloride (CID 173225707) is bis(1-butyl-3-methylcyclopenta-1,3-diene);vanadium;trichloride.
What is the SMILES notation for bis(1-butyl-3-methylcyclopenta-1,3-diene);vanadium;trichloride?
The canonical SMILES for bis(1-butyl-3-methylcyclopenta-1,3-diene);vanadium;trichloride is CCCCC1=[C-]C(C)=CC1.CCCCC1=[C-]C(C)=CC1.[Cl-].[Cl-].[Cl-].[V].
What is the InChIKey of bis(1-butyl-3-methylcyclopenta-1,3-diene);vanadium;trichloride?
The InChIKey is MBTRWIKGONCMJM-UHFFFAOYSA-K. The full InChI is InChI=1S/2C10H15.3ClH.V/c2*1-3-4-5-10-7-6-9(2)8-10;;;;/h2*6H,3-5,7H2,1-2H3;3*1H;/q2*-1;;;;/p-3.
What are the key properties of bis(1-butyl-3-methylcyclopenta-1,3-diene);vanadium;trichloride?
bis(1-butyl-3-methylcyclopenta-1,3-diene);vanadium;trichloride has a molecular weight of 427.76 g/mol, XLogP of -2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-butyl-3-methylcyclopenta-1,3-diene);vanadium;trichloride is sourced from PubChem (CID 173225707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).