iridium;1-methoxypent-2-ene-1,3-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline

C28H23F6IrN2O3- — CID 146899530

IUPACiridium;1-methoxypent-2-ene-1,3-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline
SMILESCCC(O)=CC(O)OC.FC(F)(F)c1c[c-]c(-c2nc3ccccc3nc2-c2ccc(C(F)(F)F)cc2)cc1.[Ir]
InChIInChI=1S/C22H11F6N2.C6H12O3.Ir/c23-21(24,25)15-9-5-13(6-10-15)19-20(30-18-4-2-1-3-17(18)29-19)14-7-11-16(12-8-14)22(26,27)28;1-3-5(7)4-6(8)9-2;/h1-7,9-12H;4,6-8H,3H2,1-2H3;/q-1;;
InChIKeyHFSAUDYPCRQIMJ-UHFFFAOYSA-N
MW741.71 g/mol
LogP7.60
Rot. Bonds5

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

iridium;1-methoxypent-2-ene-1,3-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline (PubChem CID 146899530) has the molecular formula C28H23F6IrN2O3- and a molecular weight of 741.71 g/mol. Its IUPAC name is iridium;1-methoxypent-2-ene-1,3-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline.

Molecular Properties

Compound Nameiridium;1-methoxypent-2-ene-1,3-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline
PubChem CID146899530
Molecular FormulaC28H23F6IrN2O3-
Molecular Weight741.71 g/mol
Exact Mass742.12
IUPAC Nameiridium;1-methoxypent-2-ene-1,3-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline
SMILESCCC(O)=CC(O)OC.FC(F)(F)c1c[c-]c(-c2nc3ccccc3nc2-c2ccc(C(F)(F)F)cc2)cc1.[Ir]
InChIInChI=1S/C22H11F6N2.C6H12O3.Ir/c23-21(24,25)15-9-5-13(6-10-15)19-20(30-18-4-2-1-3-17(18)29-19)14-7-11-16(12-8-14)22(26,27)28;1-3-5(7)4-6(8)9-2;/h1-7,9-12H;4,6-8H,3H2,1-2H3;/q-1;;
InChIKeyHFSAUDYPCRQIMJ-UHFFFAOYSA-N
XLogP7.60
TPSA75.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.71
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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
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
1,3-Dimethoxypropane-1,3-diol;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline
CID 58672276
2-(4-Fluorophenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;iridium;pentane-2,4-diol
CID 58831183
Pentane-2,4-diol;platinum;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline
CID 58905612
Iridium;pentane-2,4-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline
CID 58905621
Iridium;1-methoxypentane-1,3-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline
CID 59422936
2-(3,5-Difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)quinoxaline;pentane-2,4-diol;platinum
CID 58389302
2-(4-Fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;pentane-2,4-diol;platinum
CID 58905614
2-(4-Fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;iridium;pentane-2,4-diol
CID 58905620

Frequently Asked Questions

What is the IUPAC name of iridium;1-methoxypent-2-ene-1,3-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline?
The IUPAC name of iridium;1-methoxypent-2-ene-1,3-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline (CID 146899530) is iridium;1-methoxypent-2-ene-1,3-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline.
What is the SMILES notation for iridium;1-methoxypent-2-ene-1,3-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline?
The canonical SMILES for iridium;1-methoxypent-2-ene-1,3-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline is CCC(O)=CC(O)OC.FC(F)(F)c1c[c-]c(-c2nc3ccccc3nc2-c2ccc(C(F)(F)F)cc2)cc1.[Ir].
What is the InChIKey of iridium;1-methoxypent-2-ene-1,3-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline?
The InChIKey is HFSAUDYPCRQIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11F6N2.C6H12O3.Ir/c23-21(24,25)15-9-5-13(6-10-15)19-20(30-18-4-2-1-3-17(18)29-19)14-7-11-16(12-8-14)22(26,27)28;1-3-5(7)4-6(8)9-2;/h1-7,9-12H;4,6-8H,3H2,1-2H3;/q-1;;.
What are the key properties of iridium;1-methoxypent-2-ene-1,3-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline?
iridium;1-methoxypent-2-ene-1,3-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline has a molecular weight of 741.71 g/mol, XLogP of 7.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;1-methoxypent-2-ene-1,3-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline is sourced from PubChem (CID 146899530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).