bis(2-tert-butylcyclopenta-1,3-diene);carbanide;silylidenezirconium;bis(4-(trifluoromethyl)phenol)

C34H44F6O2SiZr-4 — CID 173171525

IUPACbis(2-tert-butylcyclopenta-1,3-diene);carbanide;silylidenezirconium;bis(4-(trifluoromethyl)phenol)
SMILESCC(C)(C)C1=[C-]CC=C1.CC(C)(C)C1=[C-]CC=C1.Oc1ccc(C(F)(F)F)cc1.Oc1ccc(C(F)(F)F)cc1.[CH3-].[CH3-].[SiH2]=[Zr]
InChIInChI=1S/2C9H13.2C7H5F3O.2CH3.H2Si.Zr/c2*1-9(2,3)8-6-4-5-7-8;2*8-7(9,10)5-1-3-6(11)4-2-5;;;;/h2*4,6H,5H2,1-3H3;2*1-4,11H;2*1H3;1H2;/q2*-1;;;2*-1;;
InChIKeyHGWDMDDWSGAITB-UHFFFAOYSA-N
MW718.02 g/mol
LogP10.25
Rot. Bonds

About bis(2-tert-butylcyclopenta-1,3-diene);carbanide;silylidenezirconium;bis(4-(trifluoromethyl)phenol)

bis(2-tert-butylcyclopenta-1,3-diene);carbanide;silylidenezirconium;bis(4-(trifluoromethyl)phenol) (PubChem CID 173171525) has the molecular formula C34H44F6O2SiZr-4 and a molecular weight of 718.02 g/mol. Its IUPAC name is bis(2-tert-butylcyclopenta-1,3-diene);carbanide;silylidenezirconium;bis(4-(trifluoromethyl)phenol).

Molecular Properties

Compound Namebis(2-tert-butylcyclopenta-1,3-diene);carbanide;silylidenezirconium;bis(4-(trifluoromethyl)phenol)
PubChem CID173171525
Molecular FormulaC34H44F6O2SiZr-4
Molecular Weight718.02 g/mol
Exact Mass716.21
IUPAC Namebis(2-tert-butylcyclopenta-1,3-diene);carbanide;silylidenezirconium;bis(4-(trifluoromethyl)phenol)
SMILESCC(C)(C)C1=[C-]CC=C1.CC(C)(C)C1=[C-]CC=C1.Oc1ccc(C(F)(F)F)cc1.Oc1ccc(C(F)(F)F)cc1.[CH3-].[CH3-].[SiH2]=[Zr]
InChIInChI=1S/2C9H13.2C7H5F3O.2CH3.H2Si.Zr/c2*1-9(2,3)8-6-4-5-7-8;2*8-7(9,10)5-1-3-6(11)4-2-5;;;;/h2*4,6H,5H2,1-3H3;2*1-4,11H;2*1H3;1H2;/q2*-1;;;2*-1;;
InChIKeyHGWDMDDWSGAITB-UHFFFAOYSA-N
XLogP10.25
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.02
LogP ≤ 510.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

bisphenol AF
CID 73864
1,6-Bis(4''-hydroxyphenyl)-hexa-1,3,5-triene
CID 11587026
4,4'-((1E)-1,2-Dimethyl-1,2-ethenediyl)bis(phenol)
CID 3004636
Di-(p-hydroxy-cis-styryl)methane
CID 102326871
4-(1-(4-(Trifluoromethyl)phenyl)prop-1-en-2-yl)phenol
CID 44563805
4-[(1E)-3-[(E)-2-(4-hydroxyphenyl)ethenyl]-3,7-dimethylocta-1,6-dienyl]phenol
CID 46838282
2,3-Bis(2-fluoro-4-hydroxyphenyl)-2,3-dimethylbutane
CID 124539
4-[3,3,3-Trifluoro-1-phenyl-2-(trifluoromethyl)prop-1-enyl]phenol
CID 44264337
4-[5-(4-Hydroxyphenyl)penta-1,4-dienyl]phenol
CID 85901230
4-[(E)-1,1,1,4,4,4-hexafluoro-3-(4-hydroxyphenyl)but-2-en-2-yl]phenol
CID 13583293
4-[(E)-1,1,1,4,4,4-hexafluoro-3-phenylbut-2-en-2-yl]phenol
CID 44264484
4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]-2-fluorophenol
CID 44451640

Frequently Asked Questions

What is the IUPAC name of bis(2-tert-butylcyclopenta-1,3-diene);carbanide;silylidenezirconium;bis(4-(trifluoromethyl)phenol)?
The IUPAC name of bis(2-tert-butylcyclopenta-1,3-diene);carbanide;silylidenezirconium;bis(4-(trifluoromethyl)phenol) (CID 173171525) is bis(2-tert-butylcyclopenta-1,3-diene);carbanide;silylidenezirconium;bis(4-(trifluoromethyl)phenol).
What is the SMILES notation for bis(2-tert-butylcyclopenta-1,3-diene);carbanide;silylidenezirconium;bis(4-(trifluoromethyl)phenol)?
The canonical SMILES for bis(2-tert-butylcyclopenta-1,3-diene);carbanide;silylidenezirconium;bis(4-(trifluoromethyl)phenol) is CC(C)(C)C1=[C-]CC=C1.CC(C)(C)C1=[C-]CC=C1.Oc1ccc(C(F)(F)F)cc1.Oc1ccc(C(F)(F)F)cc1.[CH3-].[CH3-].[SiH2]=[Zr].
What is the InChIKey of bis(2-tert-butylcyclopenta-1,3-diene);carbanide;silylidenezirconium;bis(4-(trifluoromethyl)phenol)?
The InChIKey is HGWDMDDWSGAITB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H13.2C7H5F3O.2CH3.H2Si.Zr/c2*1-9(2,3)8-6-4-5-7-8;2*8-7(9,10)5-1-3-6(11)4-2-5;;;;/h2*4,6H,5H2,1-3H3;2*1-4,11H;2*1H3;1H2;/q2*-1;;;2*-1;;.
What are the key properties of bis(2-tert-butylcyclopenta-1,3-diene);carbanide;silylidenezirconium;bis(4-(trifluoromethyl)phenol)?
bis(2-tert-butylcyclopenta-1,3-diene);carbanide;silylidenezirconium;bis(4-(trifluoromethyl)phenol) has a molecular weight of 718.02 g/mol, XLogP of 10.25, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-tert-butylcyclopenta-1,3-diene);carbanide;silylidenezirconium;bis(4-(trifluoromethyl)phenol) is sourced from PubChem (CID 173171525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).