iridium;pentane-2,4-diol;3-phenyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]pyrazine

C28H26F3IrN2O2- — CID 59806455

IUPACiridium;pentane-2,4-diol;3-phenyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]pyrazine
SMILESCC(O)CC(C)O.FC(F)(F)c1ccc(-c2cnc(-c3[c-]cccc3)c(-c3ccccc3)n2)cc1.[Ir]
InChIInChI=1S/C23H14F3N2.C5H12O2.Ir/c24-23(25,26)19-13-11-16(12-14-19)20-15-27-21(17-7-3-1-4-8-17)22(28-20)18-9-5-2-6-10-18;1-4(6)3-5(2)7;/h1-7,9-15H;4-7H,3H2,1-2H3;/q-1;;
InChIKeyLMJJWBNSLLYFTI-UHFFFAOYSA-N
MW671.74 g/mol
LogP6.43
Rot. Bonds5

About iridium;pentane-2,4-diol;3-phenyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]pyrazine

iridium;pentane-2,4-diol;3-phenyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]pyrazine (PubChem CID 59806455) has the molecular formula C28H26F3IrN2O2- and a molecular weight of 671.74 g/mol. Its IUPAC name is iridium;pentane-2,4-diol;3-phenyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]pyrazine.

Molecular Properties

Compound Nameiridium;pentane-2,4-diol;3-phenyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]pyrazine
PubChem CID59806455
Molecular FormulaC28H26F3IrN2O2-
Molecular Weight671.74 g/mol
Exact Mass672.16
IUPAC Nameiridium;pentane-2,4-diol;3-phenyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]pyrazine
SMILESCC(O)CC(C)O.FC(F)(F)c1ccc(-c2cnc(-c3[c-]cccc3)c(-c3ccccc3)n2)cc1.[Ir]
InChIInChI=1S/C23H14F3N2.C5H12O2.Ir/c24-23(25,26)19-13-11-16(12-14-19)20-15-27-21(17-7-3-1-4-8-17)22(28-20)18-9-5-2-6-10-18;1-4(6)3-5(2)7;/h1-7,9-15H;4-7H,3H2,1-2H3;/q-1;;
InChIKeyLMJJWBNSLLYFTI-UHFFFAOYSA-N
XLogP6.43
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.74
LogP ≤ 56.43
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

1-[Pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
CID 56669299
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-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
Iridium;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pentane-2,4-diol
CID 58121726
3,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)pyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
CID 58219437
3,5-dimethyl-2-[4-(trifluoromethyl)-2H-naphthalen-2-id-1-yl]pyrazine;iridium;pentane-2,4-diol
CID 58219443
Iridium;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;pentane-2,4-diol
CID 58536597
2,3-Dimethyl-5-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;iridium;pentane-2,4-diol
CID 58536599
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 iridium;pentane-2,4-diol;3-phenyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]pyrazine?
The IUPAC name of iridium;pentane-2,4-diol;3-phenyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]pyrazine (CID 59806455) is iridium;pentane-2,4-diol;3-phenyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]pyrazine.
What is the SMILES notation for iridium;pentane-2,4-diol;3-phenyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]pyrazine?
The canonical SMILES for iridium;pentane-2,4-diol;3-phenyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]pyrazine is CC(O)CC(C)O.FC(F)(F)c1ccc(-c2cnc(-c3[c-]cccc3)c(-c3ccccc3)n2)cc1.[Ir].
What is the InChIKey of iridium;pentane-2,4-diol;3-phenyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]pyrazine?
The InChIKey is LMJJWBNSLLYFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3N2.C5H12O2.Ir/c24-23(25,26)19-13-11-16(12-14-19)20-15-27-21(17-7-3-1-4-8-17)22(28-20)18-9-5-2-6-10-18;1-4(6)3-5(2)7;/h1-7,9-15H;4-7H,3H2,1-2H3;/q-1;;.
What are the key properties of iridium;pentane-2,4-diol;3-phenyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]pyrazine?
iridium;pentane-2,4-diol;3-phenyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]pyrazine has a molecular weight of 671.74 g/mol, XLogP of 6.43, 5 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;3-phenyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]pyrazine is sourced from PubChem (CID 59806455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).