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

C23H21F6IrN2O2- — CID 58756229

IUPACiridium;pentane-2,4-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine
SMILESCC(O)CC(C)O.FC(F)(F)c1c[c-]c(-c2nccnc2-c2ccc(C(F)(F)F)cc2)cc1.[Ir]
InChIInChI=1S/C18H9F6N2.C5H12O2.Ir/c19-17(20,21)13-5-1-11(2-6-13)15-16(26-10-9-25-15)12-3-7-14(8-4-12)18(22,23)24;1-4(6)3-5(2)7;/h1-3,5-10H;4-7H,3H2,1-2H3;/q-1;;
InChIKeyOWWNZWIYDBEIAE-UHFFFAOYSA-N
MW663.64 g/mol
LogP5.78
Rot. Bonds4

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

iridium;pentane-2,4-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine (PubChem CID 58756229) has the molecular formula C23H21F6IrN2O2- and a molecular weight of 663.64 g/mol. Its IUPAC name is iridium;pentane-2,4-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine.

Molecular Properties

Compound Nameiridium;pentane-2,4-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine
PubChem CID58756229
Molecular FormulaC23H21F6IrN2O2-
Molecular Weight663.64 g/mol
Exact Mass664.11
IUPAC Nameiridium;pentane-2,4-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine
SMILESCC(O)CC(C)O.FC(F)(F)c1c[c-]c(-c2nccnc2-c2ccc(C(F)(F)F)cc2)cc1.[Ir]
InChIInChI=1S/C18H9F6N2.C5H12O2.Ir/c19-17(20,21)13-5-1-11(2-6-13)15-16(26-10-9-25-15)12-3-7-14(8-4-12)18(22,23)24;1-4(6)3-5(2)7;/h1-3,5-10H;4-7H,3H2,1-2H3;/q-1;;
InChIKeyOWWNZWIYDBEIAE-UHFFFAOYSA-N
XLogP5.78
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.64
LogP ≤ 55.78
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;pentane-2,4-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine?
The IUPAC name of iridium;pentane-2,4-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine (CID 58756229) is iridium;pentane-2,4-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine.
What is the SMILES notation for iridium;pentane-2,4-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine?
The canonical SMILES for iridium;pentane-2,4-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine is CC(O)CC(C)O.FC(F)(F)c1c[c-]c(-c2nccnc2-c2ccc(C(F)(F)F)cc2)cc1.[Ir].
What is the InChIKey of iridium;pentane-2,4-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine?
The InChIKey is OWWNZWIYDBEIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F6N2.C5H12O2.Ir/c19-17(20,21)13-5-1-11(2-6-13)15-16(26-10-9-25-15)12-3-7-14(8-4-12)18(22,23)24;1-4(6)3-5(2)7;/h1-3,5-10H;4-7H,3H2,1-2H3;/q-1;;.
What are the key properties of iridium;pentane-2,4-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine?
iridium;pentane-2,4-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine has a molecular weight of 663.64 g/mol, XLogP of 5.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;pentane-2,4-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine is sourced from PubChem (CID 58756229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).