iridium;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;pentane-2,4-diol

C23H24F3IrN2O2- — CID 58536597

IUPACiridium;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;pentane-2,4-diol
SMILESCC(O)CC(C)O.Cc1ccc(-c2nccnc2-c2[c-]cc(C(F)(F)F)cc2)cc1.[Ir]
InChIInChI=1S/C18H12F3N2.C5H12O2.Ir/c1-12-2-4-13(5-3-12)16-17(23-11-10-22-16)14-6-8-15(9-7-14)18(19,20)21;1-4(6)3-5(2)7;/h2-6,8-11H,1H3;4-7H,3H2,1-2H3;/q-1;;
InChIKeyXYEIFNIMYHMGRX-UHFFFAOYSA-N
MW609.67 g/mol
LogP5.07
Rot. Bonds4

About iridium;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;pentane-2,4-diol

iridium;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;pentane-2,4-diol (PubChem CID 58536597) has the molecular formula C23H24F3IrN2O2- and a molecular weight of 609.67 g/mol. Its IUPAC name is iridium;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;pentane-2,4-diol.

Molecular Properties

Compound Nameiridium;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;pentane-2,4-diol
PubChem CID58536597
Molecular FormulaC23H24F3IrN2O2-
Molecular Weight609.67 g/mol
Exact Mass610.14
IUPAC Nameiridium;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;pentane-2,4-diol
SMILESCC(O)CC(C)O.Cc1ccc(-c2nccnc2-c2[c-]cc(C(F)(F)F)cc2)cc1.[Ir]
InChIInChI=1S/C18H12F3N2.C5H12O2.Ir/c1-12-2-4-13(5-3-12)16-17(23-11-10-22-16)14-6-8-15(9-7-14)18(19,20)21;1-4(6)3-5(2)7;/h2-6,8-11H,1H3;4-7H,3H2,1-2H3;/q-1;;
InChIKeyXYEIFNIMYHMGRX-UHFFFAOYSA-N
XLogP5.07
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.67
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[N-pyridin-3-yl-4-(trifluoromethyl)anilino]piperidin-1-yl]pentan-2-ol
CID 76329433
1-[Pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
CID 56669299
1-Ethoxybutane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium
CID 20870844
2-Pyrazinemethanol, 5-[4-(trifluoromethyl)phenyl]-
CID 21935886
2-[5-(5,5-Dimethyl-[1,3,2]dioxaborinan-2-yl)-2-fluorophenyl]pyrazine
CID 22473577
(Z)-3-fluoro-3-(4-pyrazin-2-ylphenyl)prop-2-en-1-ol
CID 22630849
(E)-2-fluoro-3-(4-pyrazin-2-ylphenyl)prop-2-en-1-ol
CID 22630953
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]pyrazine;iridium;pentane-2,4-diol
CID 57543601
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-5,6-dimethylpyrazine;iridium;pentane-2,4-diol
CID 57543604
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazine;iridium;pentane-2,4-diol
CID 57543622
2,3-Dimethyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrazine;iridium;pentane-2,4-diol
CID 57543626
Iridium;pentane-2,4-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinoxaline
CID 57567887

Frequently Asked Questions

What is the IUPAC name of iridium;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;pentane-2,4-diol?
The IUPAC name of iridium;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;pentane-2,4-diol (CID 58536597) is iridium;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;pentane-2,4-diol.
What is the SMILES notation for iridium;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;pentane-2,4-diol?
The canonical SMILES for iridium;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;pentane-2,4-diol is CC(O)CC(C)O.Cc1ccc(-c2nccnc2-c2[c-]cc(C(F)(F)F)cc2)cc1.[Ir].
What is the InChIKey of iridium;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;pentane-2,4-diol?
The InChIKey is XYEIFNIMYHMGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N2.C5H12O2.Ir/c1-12-2-4-13(5-3-12)16-17(23-11-10-22-16)14-6-8-15(9-7-14)18(19,20)21;1-4(6)3-5(2)7;/h2-6,8-11H,1H3;4-7H,3H2,1-2H3;/q-1;;.
What are the key properties of iridium;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;pentane-2,4-diol?
iridium;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;pentane-2,4-diol has a molecular weight of 609.67 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;pentane-2,4-diol is sourced from PubChem (CID 58536597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).