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

C25H28F3IrN2O2- — CID 58536599

IUPAC2,3-dimethyl-5-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;iridium;pentane-2,4-diol
SMILESCC(O)CC(C)O.Cc1ccc(-c2nc(C)c(C)nc2-c2[c-]cc(C(F)(F)F)cc2)cc1.[Ir]
InChIInChI=1S/C20H16F3N2.C5H12O2.Ir/c1-12-4-6-15(7-5-12)18-19(25-14(3)13(2)24-18)16-8-10-17(11-9-16)20(21,22)23;1-4(6)3-5(2)7;/h4-8,10-11H,1-3H3;4-7H,3H2,1-2H3;/q-1;;
InChIKeyYQTKFKQTYPNJIO-UHFFFAOYSA-N
MW637.72 g/mol
LogP5.69
Rot. Bonds4

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

2,3-dimethyl-5-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;iridium;pentane-2,4-diol (PubChem CID 58536599) has the molecular formula C25H28F3IrN2O2- and a molecular weight of 637.72 g/mol. Its IUPAC name is 2,3-dimethyl-5-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;iridium;pentane-2,4-diol.

Molecular Properties

Compound Name2,3-dimethyl-5-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;iridium;pentane-2,4-diol
PubChem CID58536599
Molecular FormulaC25H28F3IrN2O2-
Molecular Weight637.72 g/mol
Exact Mass638.17
IUPAC Name2,3-dimethyl-5-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;iridium;pentane-2,4-diol
SMILESCC(O)CC(C)O.Cc1ccc(-c2nc(C)c(C)nc2-c2[c-]cc(C(F)(F)F)cc2)cc1.[Ir]
InChIInChI=1S/C20H16F3N2.C5H12O2.Ir/c1-12-4-6-15(7-5-12)18-19(25-14(3)13(2)24-18)16-8-10-17(11-9-16)20(21,22)23;1-4(6)3-5(2)7;/h4-8,10-11H,1-3H3;4-7H,3H2,1-2H3;/q-1;;
InChIKeyYQTKFKQTYPNJIO-UHFFFAOYSA-N
XLogP5.69
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.72
LogP ≤ 55.69
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

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-[3,4,5-tris(trifluoromethyl)benzene-6-id-1-yl]-3-[3,4,5-tris(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinoxaline
CID 57567885
Iridium;pentane-2,4-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinoxaline
CID 57567887
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinoxaline;iridium;pentane-2,4-diol
CID 57567895
Iridium;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pentane-2,4-diol
CID 58121726
2-(4-Methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pentane-2,4-diol;platinum
CID 58121730
Iridium;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pentane-2,4-diol
CID 58330987
Iridium;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;pentane-2,4-diol
CID 58536597
Iridium;5-methyl-3-(4-methylphenyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;pentane-2,4-diol
CID 58536601

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-5-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;iridium;pentane-2,4-diol?
The IUPAC name of 2,3-dimethyl-5-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;iridium;pentane-2,4-diol (CID 58536599) is 2,3-dimethyl-5-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;iridium;pentane-2,4-diol.
What is the SMILES notation for 2,3-dimethyl-5-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;iridium;pentane-2,4-diol?
The canonical SMILES for 2,3-dimethyl-5-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;iridium;pentane-2,4-diol is CC(O)CC(C)O.Cc1ccc(-c2nc(C)c(C)nc2-c2[c-]cc(C(F)(F)F)cc2)cc1.[Ir].
What is the InChIKey of 2,3-dimethyl-5-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;iridium;pentane-2,4-diol?
The InChIKey is YQTKFKQTYPNJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N2.C5H12O2.Ir/c1-12-4-6-15(7-5-12)18-19(25-14(3)13(2)24-18)16-8-10-17(11-9-16)20(21,22)23;1-4(6)3-5(2)7;/h4-8,10-11H,1-3H3;4-7H,3H2,1-2H3;/q-1;;.
What are the key properties of 2,3-dimethyl-5-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;iridium;pentane-2,4-diol?
2,3-dimethyl-5-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;iridium;pentane-2,4-diol has a molecular weight of 637.72 g/mol, XLogP of 5.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;iridium;pentane-2,4-diol is sourced from PubChem (CID 58536599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).