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

C32H36F6O2Zr — CID 22676034

IUPACbis(2-butylcyclopenta-1,3-diene);bis(3-(trifluoromethyl)phenol);zirconium(2+)
SMILESCCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.Oc1cccc(C(F)(F)F)c1.Oc1cccc(C(F)(F)F)c1.[Zr+2]
InChIInChI=1S/2C9H13.2C7H5F3O.Zr/c2*1-2-3-6-9-7-4-5-8-9;2*8-7(9,10)5-2-1-3-6(11)4-5;/h2*4,7H,2-3,5-6H2,1H3;2*1-4,11H;/q2*-1;;;+2
InChIKeyOSUVATYMHOINDG-UHFFFAOYSA-N
MW657.85 g/mol
LogP10.55
Rot. Bonds6

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

bis(2-butylcyclopenta-1,3-diene);bis(3-(trifluoromethyl)phenol);zirconium(2+) (PubChem CID 22676034) has the molecular formula C32H36F6O2Zr and a molecular weight of 657.85 g/mol. Its IUPAC name is bis(2-butylcyclopenta-1,3-diene);bis(3-(trifluoromethyl)phenol);zirconium(2+).

Molecular Properties

Compound Namebis(2-butylcyclopenta-1,3-diene);bis(3-(trifluoromethyl)phenol);zirconium(2+)
PubChem CID22676034
Molecular FormulaC32H36F6O2Zr
Molecular Weight657.85 g/mol
Exact Mass656.17
IUPAC Namebis(2-butylcyclopenta-1,3-diene);bis(3-(trifluoromethyl)phenol);zirconium(2+)
SMILESCCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.Oc1cccc(C(F)(F)F)c1.Oc1cccc(C(F)(F)F)c1.[Zr+2]
InChIInChI=1S/2C9H13.2C7H5F3O.Zr/c2*1-2-3-6-9-7-4-5-8-9;2*8-7(9,10)5-2-1-3-6(11)4-5;/h2*4,7H,2-3,5-6H2,1H3;2*1-4,11H;/q2*-1;;;+2
InChIKeyOSUVATYMHOINDG-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 ≤ 500657.85
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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Related Compounds

3-[4-(3-Hydroxyphenyl)hexan-3-yl]phenol
CID 100424
Metahexestrol
CID 6917687
3-[(E)-2-phenylvinyl]phenol
CID 5375465
3-(2-Phenylethenyl)phenol
CID 156703
3,3'-Dihydroxy-alpha,beta-diethylstilbene
CID 3036170
3-[3-(3-Hydroxyphenyl)butan-2-yl]phenol
CID 326250
3-[5-(3-Hydroxyphenyl)octan-4-yl]phenol
CID 326251
3-fluoro-5-[(E)-2-(4-fluorophenyl)ethenyl]phenol
CID 11276311
3-(12-Phenyldodecyl)Phenol
CID 14655085
Tar acids, methylphenol fraction
CID 21829806
Terfluranol
CID 3085293
3-[(E)-2-(3,4-difluorophenyl)ethenyl]phenol
CID 11402008

Frequently Asked Questions

What is the IUPAC name of bis(2-butylcyclopenta-1,3-diene);bis(3-(trifluoromethyl)phenol);zirconium(2+)?
The IUPAC name of bis(2-butylcyclopenta-1,3-diene);bis(3-(trifluoromethyl)phenol);zirconium(2+) (CID 22676034) is bis(2-butylcyclopenta-1,3-diene);bis(3-(trifluoromethyl)phenol);zirconium(2+).
What is the SMILES notation for bis(2-butylcyclopenta-1,3-diene);bis(3-(trifluoromethyl)phenol);zirconium(2+)?
The canonical SMILES for bis(2-butylcyclopenta-1,3-diene);bis(3-(trifluoromethyl)phenol);zirconium(2+) is CCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.Oc1cccc(C(F)(F)F)c1.Oc1cccc(C(F)(F)F)c1.[Zr+2].
What is the InChIKey of bis(2-butylcyclopenta-1,3-diene);bis(3-(trifluoromethyl)phenol);zirconium(2+)?
The InChIKey is OSUVATYMHOINDG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H13.2C7H5F3O.Zr/c2*1-2-3-6-9-7-4-5-8-9;2*8-7(9,10)5-2-1-3-6(11)4-5;/h2*4,7H,2-3,5-6H2,1H3;2*1-4,11H;/q2*-1;;;+2.
What are the key properties of bis(2-butylcyclopenta-1,3-diene);bis(3-(trifluoromethyl)phenol);zirconium(2+)?
bis(2-butylcyclopenta-1,3-diene);bis(3-(trifluoromethyl)phenol);zirconium(2+) has a molecular weight of 657.85 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);bis(3-(trifluoromethyl)phenol);zirconium(2+) is sourced from PubChem (CID 22676034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).