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

C27H26F3IrN2O2- — CID 58121726

IUPACiridium;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pentane-2,4-diol
SMILESCC(O)CC(C)O.Cc1ccc(-c2nc3ccccc3nc2-c2[c-]cc(C(F)(F)F)cc2)cc1.[Ir]
InChIInChI=1S/C22H14F3N2.C5H12O2.Ir/c1-14-6-8-15(9-7-14)20-21(27-19-5-3-2-4-18(19)26-20)16-10-12-17(13-11-16)22(23,24)25;1-4(6)3-5(2)7;/h2-10,12-13H,1H3;4-7H,3H2,1-2H3;/q-1;;
InChIKeyPJBUTPKEWJUORX-UHFFFAOYSA-N
MW659.73 g/mol
LogP6.23
Rot. Bonds4

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

iridium;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pentane-2,4-diol (PubChem CID 58121726) has the molecular formula C27H26F3IrN2O2- and a molecular weight of 659.73 g/mol. Its IUPAC name is iridium;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pentane-2,4-diol.

Molecular Properties

Compound Nameiridium;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pentane-2,4-diol
PubChem CID58121726
Molecular FormulaC27H26F3IrN2O2-
Molecular Weight659.73 g/mol
Exact Mass660.16
IUPAC Nameiridium;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pentane-2,4-diol
SMILESCC(O)CC(C)O.Cc1ccc(-c2nc3ccccc3nc2-c2[c-]cc(C(F)(F)F)cc2)cc1.[Ir]
InChIInChI=1S/C22H14F3N2.C5H12O2.Ir/c1-14-6-8-15(9-7-14)20-21(27-19-5-3-2-4-18(19)26-20)16-10-12-17(13-11-16)22(23,24)25;1-4(6)3-5(2)7;/h2-10,12-13H,1H3;4-7H,3H2,1-2H3;/q-1;;
InChIKeyPJBUTPKEWJUORX-UHFFFAOYSA-N
XLogP6.23
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.73
LogP ≤ 56.23
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-{1-(3,4-Difluorobenzyl)-4-[(3-methylquinoxalin-2-yl)methyl]piperazin-2-yl}ethanol
CID 16190568
2-{1-(4-Methylbenzyl)-4-[(3-methylquinoxalin-2-yl)methyl]piperazin-2-yl}ethanol
CID 16190878
2-[4-[3-[4-[2-hydroxyethyl(methyl)amino]phenyl]-6-(trifluoromethyl)quinoxalin-2-yl]-N-methylanilino]ethanol
CID 177652695
3-[4-(Trifluoromethyl)phenyl]-2-methylquinoxaline
CID 58090543
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-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
2-(4-Methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pentane-2,4-diol;platinum
CID 58121730
1,3-Dimethoxypropane-1,3-diol;iridium;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline
CID 58330979
2-Methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pentane-2,4-diol;platinum
CID 58330982

Frequently Asked Questions

What is the IUPAC name of iridium;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pentane-2,4-diol?
The IUPAC name of iridium;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pentane-2,4-diol (CID 58121726) is iridium;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pentane-2,4-diol.
What is the SMILES notation for iridium;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pentane-2,4-diol?
The canonical SMILES for iridium;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pentane-2,4-diol is CC(O)CC(C)O.Cc1ccc(-c2nc3ccccc3nc2-c2[c-]cc(C(F)(F)F)cc2)cc1.[Ir].
What is the InChIKey of iridium;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pentane-2,4-diol?
The InChIKey is PJBUTPKEWJUORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N2.C5H12O2.Ir/c1-14-6-8-15(9-7-14)20-21(27-19-5-3-2-4-18(19)26-20)16-10-12-17(13-11-16)22(23,24)25;1-4(6)3-5(2)7;/h2-10,12-13H,1H3;4-7H,3H2,1-2H3;/q-1;;.
What are the key properties of iridium;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pentane-2,4-diol?
iridium;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pentane-2,4-diol has a molecular weight of 659.73 g/mol, XLogP of 6.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pentane-2,4-diol is sourced from PubChem (CID 58121726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).