iridium;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine;pentane-2,4-diol

C24H23F6IrN2O2- — CID 58756230

IUPACiridium;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine;pentane-2,4-diol
SMILESCC(O)CC(C)O.Cc1cnc(-c2[c-]cc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)n1.[Ir]
InChIInChI=1S/C19H11F6N2.C5H12O2.Ir/c1-11-10-26-16(12-2-6-14(7-3-12)18(20,21)22)17(27-11)13-4-8-15(9-5-13)19(23,24)25;1-4(6)3-5(2)7;/h2,4-10H,1H3;4-7H,3H2,1-2H3;/q-1;;
InChIKeyINQCSABQGZUADZ-UHFFFAOYSA-N
MW677.66 g/mol
LogP6.09
Rot. Bonds4

About iridium;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine;pentane-2,4-diol

iridium;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine;pentane-2,4-diol (PubChem CID 58756230) has the molecular formula C24H23F6IrN2O2- and a molecular weight of 677.66 g/mol. Its IUPAC name is iridium;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine;pentane-2,4-diol.

Molecular Properties

Compound Nameiridium;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine;pentane-2,4-diol
PubChem CID58756230
Molecular FormulaC24H23F6IrN2O2-
Molecular Weight677.66 g/mol
Exact Mass678.13
IUPAC Nameiridium;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine;pentane-2,4-diol
SMILESCC(O)CC(C)O.Cc1cnc(-c2[c-]cc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)n1.[Ir]
InChIInChI=1S/C19H11F6N2.C5H12O2.Ir/c1-11-10-26-16(12-2-6-14(7-3-12)18(20,21)22)17(27-11)13-4-8-15(9-5-13)19(23,24)25;1-4(6)3-5(2)7;/h2,4-10H,1H3;4-7H,3H2,1-2H3;/q-1;;
InChIKeyINQCSABQGZUADZ-UHFFFAOYSA-N
XLogP6.09
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.66
LogP ≤ 56.09
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

(2R,3R)-2-[[3-fluoro-6-[6-(trifluoromethyl)pyridin-3-yl]pyridin-2-yl]methylamino]butane-1,3-diol
CID 68312430
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
(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
5-Methyl-2,3-bis[4-(trifluoromethyl)phenyl]pyrazine
CID 57543598
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;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine;pentane-2,4-diol?
The IUPAC name of iridium;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine;pentane-2,4-diol (CID 58756230) is iridium;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine;pentane-2,4-diol.
What is the SMILES notation for iridium;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine;pentane-2,4-diol?
The canonical SMILES for iridium;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine;pentane-2,4-diol is CC(O)CC(C)O.Cc1cnc(-c2[c-]cc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)n1.[Ir].
What is the InChIKey of iridium;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine;pentane-2,4-diol?
The InChIKey is INQCSABQGZUADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F6N2.C5H12O2.Ir/c1-11-10-26-16(12-2-6-14(7-3-12)18(20,21)22)17(27-11)13-4-8-15(9-5-13)19(23,24)25;1-4(6)3-5(2)7;/h2,4-10H,1H3;4-7H,3H2,1-2H3;/q-1;;.
What are the key properties of iridium;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine;pentane-2,4-diol?
iridium;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine;pentane-2,4-diol has a molecular weight of 677.66 g/mol, XLogP of 6.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine;pentane-2,4-diol is sourced from PubChem (CID 58756230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).