bis(2-butylcyclopenta-1,3-diene);carbanide;hafnium(4+)

C20H32Hf — CID 22278479

IUPACbis(2-butylcyclopenta-1,3-diene);carbanide;hafnium(4+)
SMILESCCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.[CH3-].[CH3-].[Hf+4]
InChIInChI=1S/2C9H13.2CH3.Hf/c2*1-2-3-6-9-7-4-5-8-9;;;/h2*4,7H,2-3,5-6H2,1H3;2*1H3;/q4*-1;+4
InChIKeyGZXNSQGRLNJKPC-UHFFFAOYSA-N
MW450.97 g/mol
LogP6.63
Rot. Bonds6

About bis(2-butylcyclopenta-1,3-diene);carbanide;hafnium(4+)

bis(2-butylcyclopenta-1,3-diene);carbanide;hafnium(4+) (PubChem CID 22278479) has the molecular formula C20H32Hf and a molecular weight of 450.97 g/mol. Its IUPAC name is bis(2-butylcyclopenta-1,3-diene);carbanide;hafnium(4+).

Molecular Properties

Compound Namebis(2-butylcyclopenta-1,3-diene);carbanide;hafnium(4+)
PubChem CID22278479
Molecular FormulaC20H32Hf
Molecular Weight450.97 g/mol
Exact Mass452.20
IUPAC Namebis(2-butylcyclopenta-1,3-diene);carbanide;hafnium(4+)
SMILESCCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.[CH3-].[CH3-].[Hf+4]
InChIInChI=1S/2C9H13.2CH3.Hf/c2*1-2-3-6-9-7-4-5-8-9;;;/h2*4,7H,2-3,5-6H2,1H3;2*1H3;/q4*-1;+4
InChIKeyGZXNSQGRLNJKPC-UHFFFAOYSA-N
XLogP6.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.97
LogP ≤ 56.63
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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Frequently Asked Questions

What is the IUPAC name of bis(2-butylcyclopenta-1,3-diene);carbanide;hafnium(4+)?
The IUPAC name of bis(2-butylcyclopenta-1,3-diene);carbanide;hafnium(4+) (CID 22278479) is bis(2-butylcyclopenta-1,3-diene);carbanide;hafnium(4+).
What is the SMILES notation for bis(2-butylcyclopenta-1,3-diene);carbanide;hafnium(4+)?
The canonical SMILES for bis(2-butylcyclopenta-1,3-diene);carbanide;hafnium(4+) is CCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.[CH3-].[CH3-].[Hf+4].
What is the InChIKey of bis(2-butylcyclopenta-1,3-diene);carbanide;hafnium(4+)?
The InChIKey is GZXNSQGRLNJKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H13.2CH3.Hf/c2*1-2-3-6-9-7-4-5-8-9;;;/h2*4,7H,2-3,5-6H2,1H3;2*1H3;/q4*-1;+4.
What are the key properties of bis(2-butylcyclopenta-1,3-diene);carbanide;hafnium(4+)?
bis(2-butylcyclopenta-1,3-diene);carbanide;hafnium(4+) has a molecular weight of 450.97 g/mol, XLogP of 6.63, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butylcyclopenta-1,3-diene);carbanide;hafnium(4+) is sourced from PubChem (CID 22278479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).