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

C40H40F4NOTi — CID 58587480

IUPAC2,4-ditert-butyl-6-[6-[3-fluoro-5-(trifluoromethyl)benzene-2-id-1-yl]-2-pyridinyl]phenol;methanidylbenzene;titanium(3+)
SMILESCC(C)(C)c1cc(-c2cccc(-c3[c-]c(F)cc(C(F)(F)F)c3)n2)c(O)c(C(C)(C)C)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Ti+3]
InChIInChI=1S/C26H26F4NO.2C7H7.Ti/c1-24(2,3)16-13-19(23(32)20(14-16)25(4,5)6)22-9-7-8-21(31-22)15-10-17(26(28,29)30)12-18(27)11-15;2*1-7-5-3-2-4-6-7;/h7-10,12-14,32H,1-6H3;2*2-6H,1H2;/q3*-1;+3
InChIKeyPCPXIUZYHAGMIC-UHFFFAOYSA-N
MW674.63 g/mol
LogP11.41
Rot. Bonds2

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

2,4-ditert-butyl-6-[6-[3-fluoro-5-(trifluoromethyl)benzene-2-id-1-yl]-2-pyridinyl]phenol;methanidylbenzene;titanium(3+) (PubChem CID 58587480) has the molecular formula C40H40F4NOTi and a molecular weight of 674.63 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[6-[3-fluoro-5-(trifluoromethyl)benzene-2-id-1-yl]-2-pyridinyl]phenol;methanidylbenzene;titanium(3+).

Molecular Properties

Compound Name2,4-ditert-butyl-6-[6-[3-fluoro-5-(trifluoromethyl)benzene-2-id-1-yl]-2-pyridinyl]phenol;methanidylbenzene;titanium(3+)
PubChem CID58587480
Molecular FormulaC40H40F4NOTi
Molecular Weight674.63 g/mol
Exact Mass674.25
IUPAC Name2,4-ditert-butyl-6-[6-[3-fluoro-5-(trifluoromethyl)benzene-2-id-1-yl]-2-pyridinyl]phenol;methanidylbenzene;titanium(3+)
SMILESCC(C)(C)c1cc(-c2cccc(-c3[c-]c(F)cc(C(F)(F)F)c3)n2)c(O)c(C(C)(C)C)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Ti+3]
InChIInChI=1S/C26H26F4NO.2C7H7.Ti/c1-24(2,3)16-13-19(23(32)20(14-16)25(4,5)6)22-9-7-8-21(31-22)15-10-17(26(28,29)30)12-18(27)11-15;2*1-7-5-3-2-4-6-7;/h7-10,12-14,32H,1-6H3;2*2-6H,1H2;/q3*-1;+3
InChIKeyPCPXIUZYHAGMIC-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 ≤ 500674.63
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

2,4-Ditert-butyl-6-(10-methylacridin-10-ium-9-yl)phenol tetrafluoroborate
CID 137631375
2-(2-Hydroxyphenyl)-4-(3-trifluoromethylphenyl)-6-(3-hydroxyphenyl) pyridine
CID 168271918
2-(2-Hydroxyphenyl)-4-(2-trifluoromethylphenyl)-6-(4-hydroxyphenyl) pyridine
CID 168273429
3-[6-(3-Hydroxyphenyl)-4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]phenol
CID 168276506
2,6-Di(2-hydroxyphenyl)-4-(2-trifluoromethylphenyl)pyridine
CID 168281654
2-[6-(2-Hydroxyphenyl)-4-(4-hydroxyphenyl)-2-pyridinyl]phenol
CID 137100805
4-[6-(4-Hydroxyphenyl)-4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]phenol
CID 141068099
2-(4-(4-Fluorophenyl)-6-phenylpyridin-2-yl)phenol
CID 1624123
4-Methyl-2-(4-phenylquinolin-2-yl)phenol
CID 2459772
2-[4-(4-Hydroxyphenyl)-6-phenyl-2-pyridinyl]phenol
CID 136159618
2-(2-Hydroxyphenyl)-4-(3-trifluoromethylphenyl)-6-(4-hydroxyphenyl) pyridine
CID 168273247
2,6-Di(2-hydroxyphenyl)-4-(3-fluorophenyl)pyridine
CID 168278203

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[6-[3-fluoro-5-(trifluoromethyl)benzene-2-id-1-yl]-2-pyridinyl]phenol;methanidylbenzene;titanium(3+)?
The IUPAC name of 2,4-ditert-butyl-6-[6-[3-fluoro-5-(trifluoromethyl)benzene-2-id-1-yl]-2-pyridinyl]phenol;methanidylbenzene;titanium(3+) (CID 58587480) is 2,4-ditert-butyl-6-[6-[3-fluoro-5-(trifluoromethyl)benzene-2-id-1-yl]-2-pyridinyl]phenol;methanidylbenzene;titanium(3+).
What is the SMILES notation for 2,4-ditert-butyl-6-[6-[3-fluoro-5-(trifluoromethyl)benzene-2-id-1-yl]-2-pyridinyl]phenol;methanidylbenzene;titanium(3+)?
The canonical SMILES for 2,4-ditert-butyl-6-[6-[3-fluoro-5-(trifluoromethyl)benzene-2-id-1-yl]-2-pyridinyl]phenol;methanidylbenzene;titanium(3+) is CC(C)(C)c1cc(-c2cccc(-c3[c-]c(F)cc(C(F)(F)F)c3)n2)c(O)c(C(C)(C)C)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Ti+3].
What is the InChIKey of 2,4-ditert-butyl-6-[6-[3-fluoro-5-(trifluoromethyl)benzene-2-id-1-yl]-2-pyridinyl]phenol;methanidylbenzene;titanium(3+)?
The InChIKey is PCPXIUZYHAGMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4NO.2C7H7.Ti/c1-24(2,3)16-13-19(23(32)20(14-16)25(4,5)6)22-9-7-8-21(31-22)15-10-17(26(28,29)30)12-18(27)11-15;2*1-7-5-3-2-4-6-7;/h7-10,12-14,32H,1-6H3;2*2-6H,1H2;/q3*-1;+3.
What are the key properties of 2,4-ditert-butyl-6-[6-[3-fluoro-5-(trifluoromethyl)benzene-2-id-1-yl]-2-pyridinyl]phenol;methanidylbenzene;titanium(3+)?
2,4-ditert-butyl-6-[6-[3-fluoro-5-(trifluoromethyl)benzene-2-id-1-yl]-2-pyridinyl]phenol;methanidylbenzene;titanium(3+) has a molecular weight of 674.63 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-[3-fluoro-5-(trifluoromethyl)benzene-2-id-1-yl]-2-pyridinyl]phenol;methanidylbenzene;titanium(3+) is sourced from PubChem (CID 58587480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).