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

C24H26F3IrN2O2- — CID 58536601

IUPACiridium;5-methyl-3-(4-methylphenyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;pentane-2,4-diol
SMILESCC(O)CC(C)O.Cc1ccc(-c2nc(C)cnc2-c2[c-]cc(C(F)(F)F)cc2)cc1.[Ir]
InChIInChI=1S/C19H14F3N2.C5H12O2.Ir/c1-12-3-5-15(6-4-12)18-17(23-11-13(2)24-18)14-7-9-16(10-8-14)19(20,21)22;1-4(6)3-5(2)7;/h3-7,9-11H,1-2H3;4-7H,3H2,1-2H3;/q-1;;
InChIKeyPSXNZQYPPBTPLR-UHFFFAOYSA-N
MW623.70 g/mol
LogP5.38
Rot. Bonds4

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

iridium;5-methyl-3-(4-methylphenyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;pentane-2,4-diol (PubChem CID 58536601) has the molecular formula C24H26F3IrN2O2- and a molecular weight of 623.70 g/mol. Its IUPAC name is iridium;5-methyl-3-(4-methylphenyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;pentane-2,4-diol.

Molecular Properties

Compound Nameiridium;5-methyl-3-(4-methylphenyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;pentane-2,4-diol
PubChem CID58536601
Molecular FormulaC24H26F3IrN2O2-
Molecular Weight623.70 g/mol
Exact Mass624.16
IUPAC Nameiridium;5-methyl-3-(4-methylphenyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;pentane-2,4-diol
SMILESCC(O)CC(C)O.Cc1ccc(-c2nc(C)cnc2-c2[c-]cc(C(F)(F)F)cc2)cc1.[Ir]
InChIInChI=1S/C19H14F3N2.C5H12O2.Ir/c1-12-3-5-15(6-4-12)18-17(23-11-13(2)24-18)14-7-9-16(10-8-14)19(20,21)22;1-4(6)3-5(2)7;/h3-7,9-11H,1-2H3;4-7H,3H2,1-2H3;/q-1;;
InChIKeyPSXNZQYPPBTPLR-UHFFFAOYSA-N
XLogP5.38
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.70
LogP ≤ 55.38
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;5-methyl-3-(4-methylphenyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;pentane-2,4-diol?
The IUPAC name of iridium;5-methyl-3-(4-methylphenyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;pentane-2,4-diol (CID 58536601) is iridium;5-methyl-3-(4-methylphenyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;pentane-2,4-diol.
What is the SMILES notation for iridium;5-methyl-3-(4-methylphenyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;pentane-2,4-diol?
The canonical SMILES for iridium;5-methyl-3-(4-methylphenyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;pentane-2,4-diol is CC(O)CC(C)O.Cc1ccc(-c2nc(C)cnc2-c2[c-]cc(C(F)(F)F)cc2)cc1.[Ir].
What is the InChIKey of iridium;5-methyl-3-(4-methylphenyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;pentane-2,4-diol?
The InChIKey is PSXNZQYPPBTPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N2.C5H12O2.Ir/c1-12-3-5-15(6-4-12)18-17(23-11-13(2)24-18)14-7-9-16(10-8-14)19(20,21)22;1-4(6)3-5(2)7;/h3-7,9-11H,1-2H3;4-7H,3H2,1-2H3;/q-1;;.
What are the key properties of iridium;5-methyl-3-(4-methylphenyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;pentane-2,4-diol?
iridium;5-methyl-3-(4-methylphenyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;pentane-2,4-diol has a molecular weight of 623.70 g/mol, XLogP of 5.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;5-methyl-3-(4-methylphenyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;pentane-2,4-diol is sourced from PubChem (CID 58536601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).