bis(2-butylcyclopenta-1,3-diene);hafnium;bis(2-(trifluoromethyl)phenol)

C32H36F6HfO2-2 — CID 23077064

IUPACbis(2-butylcyclopenta-1,3-diene);hafnium;bis(2-(trifluoromethyl)phenol)
SMILESCCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.Oc1ccccc1C(F)(F)F.Oc1ccccc1C(F)(F)F.[Hf]
InChIInChI=1S/2C9H13.2C7H5F3O.Hf/c2*1-2-3-6-9-7-4-5-8-9;2*8-7(9,10)5-3-1-2-4-6(5)11;/h2*4,7H,2-3,5-6H2,1H3;2*1-4,11H;/q2*-1;;;
InChIKeyXBZYRWUJZGHHIN-UHFFFAOYSA-N
MW745.12 g/mol
LogP10.55
Rot. Bonds6

About bis(2-butylcyclopenta-1,3-diene);hafnium;bis(2-(trifluoromethyl)phenol)

bis(2-butylcyclopenta-1,3-diene);hafnium;bis(2-(trifluoromethyl)phenol) (PubChem CID 23077064) has the molecular formula C32H36F6HfO2-2 and a molecular weight of 745.12 g/mol. Its IUPAC name is bis(2-butylcyclopenta-1,3-diene);hafnium;bis(2-(trifluoromethyl)phenol).

Molecular Properties

Compound Namebis(2-butylcyclopenta-1,3-diene);hafnium;bis(2-(trifluoromethyl)phenol)
PubChem CID23077064
Molecular FormulaC32H36F6HfO2-2
Molecular Weight745.12 g/mol
Exact Mass746.21
IUPAC Namebis(2-butylcyclopenta-1,3-diene);hafnium;bis(2-(trifluoromethyl)phenol)
SMILESCCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.Oc1ccccc1C(F)(F)F.Oc1ccccc1C(F)(F)F.[Hf]
InChIInChI=1S/2C9H13.2C7H5F3O.Hf/c2*1-2-3-6-9-7-4-5-8-9;2*8-7(9,10)5-3-1-2-4-6(5)11;/h2*4,7H,2-3,5-6H2,1H3;2*1-4,11H;/q2*-1;;;
InChIKeyXBZYRWUJZGHHIN-UHFFFAOYSA-N
XLogP10.55
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.12
LogP ≤ 510.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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);hafnium;bis(2-(trifluoromethyl)phenol)?
The IUPAC name of bis(2-butylcyclopenta-1,3-diene);hafnium;bis(2-(trifluoromethyl)phenol) (CID 23077064) is bis(2-butylcyclopenta-1,3-diene);hafnium;bis(2-(trifluoromethyl)phenol).
What is the SMILES notation for bis(2-butylcyclopenta-1,3-diene);hafnium;bis(2-(trifluoromethyl)phenol)?
The canonical SMILES for bis(2-butylcyclopenta-1,3-diene);hafnium;bis(2-(trifluoromethyl)phenol) is CCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.Oc1ccccc1C(F)(F)F.Oc1ccccc1C(F)(F)F.[Hf].
What is the InChIKey of bis(2-butylcyclopenta-1,3-diene);hafnium;bis(2-(trifluoromethyl)phenol)?
The InChIKey is XBZYRWUJZGHHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H13.2C7H5F3O.Hf/c2*1-2-3-6-9-7-4-5-8-9;2*8-7(9,10)5-3-1-2-4-6(5)11;/h2*4,7H,2-3,5-6H2,1H3;2*1-4,11H;/q2*-1;;;.
What are the key properties of bis(2-butylcyclopenta-1,3-diene);hafnium;bis(2-(trifluoromethyl)phenol)?
bis(2-butylcyclopenta-1,3-diene);hafnium;bis(2-(trifluoromethyl)phenol) has a molecular weight of 745.12 g/mol, XLogP of 10.55, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butylcyclopenta-1,3-diene);hafnium;bis(2-(trifluoromethyl)phenol) is sourced from PubChem (CID 23077064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).