bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-[3-(trifluoromethyl)pyrazol-1-id-5-yl]quinazoline);bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);bis(iridium)

C56H32F12Ir2N12-8 — CID 153425437

IUPACbis(2-(2,4-difluorobenzene-6-id-1-yl)-4-[3-(trifluoromethyl)pyrazol-1-id-5-yl]quinazoline);bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);bis(iridium)
SMILESCN1C=CN(c2[c-]cc(F)cc2)[CH-]1.CN1C=CN(c2[c-]cc(F)cc2)[CH-]1.Fc1c[c-]c(-c2nc(-c3cc(C(F)(F)F)n[n-]3)c3ccccc3n2)c(F)c1.Fc1c[c-]c(-c2nc(-c3cc(C(F)(F)F)n[n-]3)c3ccccc3n2)c(F)c1.[Ir].[Ir]
InChIInChI=1S/2C18H7F5N4.2C10H9FN2.2Ir/c2*19-9-5-6-10(12(20)7-9)17-24-13-4-2-1-3-11(13)16(25-17)14-8-15(27-26-14)18(21,22)23;2*1-12-6-7-13(8-12)10-4-2-9(11)3-5-10;;/h2*1-5,7-8H;2*2-4,6-8H,1H3;;/q4*-2;;
InChIKeyGFBKAAROIVGADL-UHFFFAOYSA-N
MW1485.37 g/mol
LogP12.76
Rot. Bonds6

About bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-[3-(trifluoromethyl)pyrazol-1-id-5-yl]quinazoline);bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);bis(iridium)

bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-[3-(trifluoromethyl)pyrazol-1-id-5-yl]quinazoline);bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);bis(iridium) (PubChem CID 153425437) has the molecular formula C56H32F12Ir2N12-8 and a molecular weight of 1485.37 g/mol. Its IUPAC name is bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-[3-(trifluoromethyl)pyrazol-1-id-5-yl]quinazoline);bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);bis(iridium).

Molecular Properties

Compound Namebis(2-(2,4-difluorobenzene-6-id-1-yl)-4-[3-(trifluoromethyl)pyrazol-1-id-5-yl]quinazoline);bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);bis(iridium)
PubChem CID153425437
Molecular FormulaC56H32F12Ir2N12-8
Molecular Weight1485.37 g/mol
Exact Mass1486.20
IUPAC Namebis(2-(2,4-difluorobenzene-6-id-1-yl)-4-[3-(trifluoromethyl)pyrazol-1-id-5-yl]quinazoline);bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);bis(iridium)
SMILESCN1C=CN(c2[c-]cc(F)cc2)[CH-]1.CN1C=CN(c2[c-]cc(F)cc2)[CH-]1.Fc1c[c-]c(-c2nc(-c3cc(C(F)(F)F)n[n-]3)c3ccccc3n2)c(F)c1.Fc1c[c-]c(-c2nc(-c3cc(C(F)(F)F)n[n-]3)c3ccccc3n2)c(F)c1.[Ir].[Ir]
InChIInChI=1S/2C18H7F5N4.2C10H9FN2.2Ir/c2*19-9-5-6-10(12(20)7-9)17-24-13-4-2-1-3-11(13)16(25-17)14-8-15(27-26-14)18(21,22)23;2*1-12-6-7-13(8-12)10-4-2-9(11)3-5-10;;/h2*1-5,7-8H;2*2-4,6-8H,1H3;;/q4*-2;;
InChIKeyGFBKAAROIVGADL-UHFFFAOYSA-N
XLogP12.76
TPSA118.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001485.37
LogP ≤ 512.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

C83H66F42N31Ag7
CID 139181961
1-Methyl-2-(1-methylimidazol-2-yl)imidazole;bis(4-methyl-5-(2-methylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);osmium(2+)
CID 140775464
1-Methyl-2-(1-methylimidazol-2-yl)imidazole;bis(4-(2-methylpropyl)-5-phenyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);osmium(2+)
CID 140775499
1-Methyl-2-(1-methylimidazol-2-yl)imidazole;bis(4-methyl-5-phenyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);osmium(2+)
CID 140775502
4-Tert-butyl-6-[2-methyl-3-(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]-2-phenylpyrimidine;4-tert-butyl-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-phenylpyrimidine;iridium(3+)
CID 140880041
bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);bis(iridium);bis(3-phenyl-1-[3-(trifluoromethyl)pyrazol-1-id-5-yl]isoquinoline)
CID 140888113
bis(4-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine);bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);bis(iridium)
CID 140888122
2-(2,4-difluorobenzene-6-id-1-yl)-4-methyl-6-(3-methyl-2H-imidazol-2-id-1-yl)pyridine;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 146899291
4-Tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)-6-(5-methylpyrazol-2-id-3-yl)pyrimidine;4-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]pyrimidine;iridium(3+)
CID 148282486
bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);bis(iridium);1-phenyl-3-[3-(trifluoromethyl)pyrazol-1-id-5-yl]isoquinoline;3-phenyl-1-[3-(trifluoromethyl)pyrazol-1-id-5-yl]isoquinoline
CID 153425418
bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-benzimidazol-2-ide);bis(iridium);bis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
CID 153425419
bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);bis(iridium);bis(4-(trifluoromethyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
CID 153425420

Frequently Asked Questions

What is the IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-[3-(trifluoromethyl)pyrazol-1-id-5-yl]quinazoline);bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);bis(iridium)?
The IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-[3-(trifluoromethyl)pyrazol-1-id-5-yl]quinazoline);bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);bis(iridium) (CID 153425437) is bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-[3-(trifluoromethyl)pyrazol-1-id-5-yl]quinazoline);bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);bis(iridium).
What is the SMILES notation for bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-[3-(trifluoromethyl)pyrazol-1-id-5-yl]quinazoline);bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);bis(iridium)?
The canonical SMILES for bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-[3-(trifluoromethyl)pyrazol-1-id-5-yl]quinazoline);bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);bis(iridium) is CN1C=CN(c2[c-]cc(F)cc2)[CH-]1.CN1C=CN(c2[c-]cc(F)cc2)[CH-]1.Fc1c[c-]c(-c2nc(-c3cc(C(F)(F)F)n[n-]3)c3ccccc3n2)c(F)c1.Fc1c[c-]c(-c2nc(-c3cc(C(F)(F)F)n[n-]3)c3ccccc3n2)c(F)c1.[Ir].[Ir].
What is the InChIKey of bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-[3-(trifluoromethyl)pyrazol-1-id-5-yl]quinazoline);bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);bis(iridium)?
The InChIKey is GFBKAAROIVGADL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H7F5N4.2C10H9FN2.2Ir/c2*19-9-5-6-10(12(20)7-9)17-24-13-4-2-1-3-11(13)16(25-17)14-8-15(27-26-14)18(21,22)23;2*1-12-6-7-13(8-12)10-4-2-9(11)3-5-10;;/h2*1-5,7-8H;2*2-4,6-8H,1H3;;/q4*-2;;.
What are the key properties of bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-[3-(trifluoromethyl)pyrazol-1-id-5-yl]quinazoline);bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);bis(iridium)?
bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-[3-(trifluoromethyl)pyrazol-1-id-5-yl]quinazoline);bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);bis(iridium) has a molecular weight of 1485.37 g/mol, XLogP of 12.76, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-[3-(trifluoromethyl)pyrazol-1-id-5-yl]quinazoline);bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);bis(iridium) is sourced from PubChem (CID 153425437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).