2,4-ditert-butyl-6-[6-[2-fluoro-5-(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]phenol;methanidylbenzene;zirconium(3+)

C40H40F4NOZr — CID 58587478

IUPAC2,4-ditert-butyl-6-[6-[2-fluoro-5-(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]phenol;methanidylbenzene;zirconium(3+)
SMILESCC(C)(C)c1cc(-c2cccc(-c3[c-]c(C(F)(F)F)ccc3F)n2)c(O)c(C(C)(C)C)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+3]
InChIInChI=1S/C26H26F4NO.2C7H7.Zr/c1-24(2,3)16-13-18(23(32)19(14-16)25(4,5)6)22-9-7-8-21(31-22)17-12-15(26(28,29)30)10-11-20(17)27;2*1-7-5-3-2-4-6-7;/h7-11,13-14,32H,1-6H3;2*2-6H,1H2;/q3*-1;+3
InChIKeyFZMXSEIDNXSPJF-UHFFFAOYSA-N
MW717.98 g/mol
LogP11.41
Rot. Bonds2

About 2,4-ditert-butyl-6-[6-[2-fluoro-5-(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]phenol;methanidylbenzene;zirconium(3+)

2,4-ditert-butyl-6-[6-[2-fluoro-5-(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]phenol;methanidylbenzene;zirconium(3+) (PubChem CID 58587478) has the molecular formula C40H40F4NOZr and a molecular weight of 717.98 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[6-[2-fluoro-5-(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]phenol;methanidylbenzene;zirconium(3+).

Molecular Properties

Compound Name2,4-ditert-butyl-6-[6-[2-fluoro-5-(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]phenol;methanidylbenzene;zirconium(3+)
PubChem CID58587478
Molecular FormulaC40H40F4NOZr
Molecular Weight717.98 g/mol
Exact Mass716.21
IUPAC Name2,4-ditert-butyl-6-[6-[2-fluoro-5-(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]phenol;methanidylbenzene;zirconium(3+)
SMILESCC(C)(C)c1cc(-c2cccc(-c3[c-]c(C(F)(F)F)ccc3F)n2)c(O)c(C(C)(C)C)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+3]
InChIInChI=1S/C26H26F4NO.2C7H7.Zr/c1-24(2,3)16-13-18(23(32)19(14-16)25(4,5)6)22-9-7-8-21(31-22)17-12-15(26(28,29)30)10-11-20(17)27;2*1-7-5-3-2-4-6-7;/h7-11,13-14,32H,1-6H3;2*2-6H,1H2;/q3*-1;+3
InChIKeyFZMXSEIDNXSPJF-UHFFFAOYSA-N
XLogP11.41
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.98
LogP ≤ 511.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-hydroxyphenyl)-2-[3-(trifluoromethyl)phenyl]-5H-indeno[1,2-b]pyridin-9-ol
CID 155526558
4-Methyl-2-(4-phenylquinolin-2-yl)phenol
CID 2459772
2-(2-Hydroxyphenyl)-4-(3-trifluoromethylphenyl)-6-(4-hydroxyphenyl) pyridine
CID 168273247
2,6-Di(2-hydroxyphenyl)-4-(3-trifluoromethylphenyl)pyridine
CID 168286527
(2,5-Dimethyl-1H-pyrrol-1-yl)(2,2'',4,4'',6,6''-hexamethyl[1,1':3',1''-terphenyl]-2'-olato)(2-methyl-2-phenylpropylidene)[2,3,4,5,6-pentafluorobenzenaminato(2-)-kappaN],(T-4) molybdenum(VI), paraffin pellets
CID 134951492
Mo(NC6F5)(CHCMe2Ph)(OTTBT)(Cl)(PyrMe2)
CID 137327208
1-adamantylimino-(2-methyl-2-phenylpropylidene)molybdenum;1-[(3S)-2,3-dimethyl-2,3,5,6,7,8-hexahydronaphthalen-1-yl]-3-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-ol;2,5-dimethylpyrrol-1-ide
CID 58460713
2,4-Ditert-butyl-6-[6-[3-fluoro-5-(trifluoromethyl)benzene-2-id-1-yl]-2-pyridinyl]phenol;methanidylbenzene;titanium(3+)
CID 58587480
2,4-Ditert-butyl-6-[6-[2-fluoro-5-(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]phenol;methanidylbenzene;titanium(3+)
CID 58587482
2,4-Ditert-butyl-6-[6-[3-(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]phenol;methanidylbenzene;zirconium(3+)
CID 58594634
2-[6-[3-(Trifluoromethyl)phenyl]-2-pyridyl]-4,6-di-tert-butylphenol
CID 135765475
2-[6-[3,5-Bis(trifluoromethyl)phenyl]-2-pyridyl]-4,6-di-tert-butylphenol
CID 135765476

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[6-[2-fluoro-5-(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]phenol;methanidylbenzene;zirconium(3+)?
The IUPAC name of 2,4-ditert-butyl-6-[6-[2-fluoro-5-(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]phenol;methanidylbenzene;zirconium(3+) (CID 58587478) is 2,4-ditert-butyl-6-[6-[2-fluoro-5-(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]phenol;methanidylbenzene;zirconium(3+).
What is the SMILES notation for 2,4-ditert-butyl-6-[6-[2-fluoro-5-(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]phenol;methanidylbenzene;zirconium(3+)?
The canonical SMILES for 2,4-ditert-butyl-6-[6-[2-fluoro-5-(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]phenol;methanidylbenzene;zirconium(3+) is CC(C)(C)c1cc(-c2cccc(-c3[c-]c(C(F)(F)F)ccc3F)n2)c(O)c(C(C)(C)C)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+3].
What is the InChIKey of 2,4-ditert-butyl-6-[6-[2-fluoro-5-(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]phenol;methanidylbenzene;zirconium(3+)?
The InChIKey is FZMXSEIDNXSPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4NO.2C7H7.Zr/c1-24(2,3)16-13-18(23(32)19(14-16)25(4,5)6)22-9-7-8-21(31-22)17-12-15(26(28,29)30)10-11-20(17)27;2*1-7-5-3-2-4-6-7;/h7-11,13-14,32H,1-6H3;2*2-6H,1H2;/q3*-1;+3.
What are the key properties of 2,4-ditert-butyl-6-[6-[2-fluoro-5-(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]phenol;methanidylbenzene;zirconium(3+)?
2,4-ditert-butyl-6-[6-[2-fluoro-5-(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]phenol;methanidylbenzene;zirconium(3+) has a molecular weight of 717.98 g/mol, XLogP of 11.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[6-[2-fluoro-5-(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]phenol;methanidylbenzene;zirconium(3+) is sourced from PubChem (CID 58587478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).