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-(4-fluorophenyl)-2H-imidazol-2-ide);bis(iridium)

C66H34F14Ir2N12-8 — CID 153425436

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-(4-fluorophenyl)-2H-imidazol-2-ide);bis(iridium)
SMILESFc1c[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.Fc1c[c-]c(N2C=CN(c3ccc(F)cc3)[CH-]2)cc1.Fc1c[c-]c(N2C=CN(c3ccc(F)cc3)[CH-]2)cc1.[Ir].[Ir]
InChIInChI=1S/2C18H7F5N4.2C15H10F2N2.2Ir/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*16-12-1-5-14(6-2-12)18-9-10-19(11-18)15-7-3-13(17)4-8-15;;/h2*1-5,7-8H;2*1-7,9-11H;;/q4*-2;;
InChIKeyKHRDAVLRSXWTOP-UHFFFAOYSA-N
MW1645.49 g/mol
LogP16.19
Rot. Bonds8

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-(4-fluorophenyl)-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-(4-fluorophenyl)-2H-imidazol-2-ide);bis(iridium) (PubChem CID 153425436) has the molecular formula C66H34F14Ir2N12-8 and a molecular weight of 1645.49 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-(4-fluorophenyl)-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-(4-fluorophenyl)-2H-imidazol-2-ide);bis(iridium)
PubChem CID153425436
Molecular FormulaC66H34F14Ir2N12-8
Molecular Weight1645.49 g/mol
Exact Mass1646.21
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-(4-fluorophenyl)-2H-imidazol-2-ide);bis(iridium)
SMILESFc1c[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.Fc1c[c-]c(N2C=CN(c3ccc(F)cc3)[CH-]2)cc1.Fc1c[c-]c(N2C=CN(c3ccc(F)cc3)[CH-]2)cc1.[Ir].[Ir]
InChIInChI=1S/2C18H7F5N4.2C15H10F2N2.2Ir/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*16-12-1-5-14(6-2-12)18-9-10-19(11-18)15-7-3-13(17)4-8-15;;/h2*1-5,7-8H;2*1-7,9-11H;;/q4*-2;;
InChIKeyKHRDAVLRSXWTOP-UHFFFAOYSA-N
XLogP16.19
TPSA118.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001645.49
LogP ≤ 516.19
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

Bis(3,5-bis(trifluoromethyl)pyrazol-1-ide);bis(copper(1+));tetrakis(iridium);tetrakis(2-phenylpyridine);tetrakis(2-pyridin-2-ylbenzimidazol-1-ide)
CID 59010562
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
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
2-tert-butyl-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4H-pyrimidin-4-ide;bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);iridium;iridium(3+);5-(trifluoromethyl)-2-[6-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-2-pyridinyl]pyrimidine
CID 153425424
2-(4-tert-butylbenzene-6-id-1-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);bis(iridium);3-phenyl-1-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]isoquinoline
CID 153425431
bis(2-tert-butyl-4-(2,4-difluorobenzene-6-id-1-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine);bis(1-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-2H-imidazol-2-ide);bis(iridium)
CID 153425435

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-(4-fluorophenyl)-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-(4-fluorophenyl)-2H-imidazol-2-ide);bis(iridium) (CID 153425436) 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-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-2H-imidazol-2-ide);bis(iridium) is 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.Fc1c[c-]c(N2C=CN(c3ccc(F)cc3)[CH-]2)cc1.Fc1c[c-]c(N2C=CN(c3ccc(F)cc3)[CH-]2)cc1.[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-(4-fluorophenyl)-2H-imidazol-2-ide);bis(iridium)?
The InChIKey is KHRDAVLRSXWTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H7F5N4.2C15H10F2N2.2Ir/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*16-12-1-5-14(6-2-12)18-9-10-19(11-18)15-7-3-13(17)4-8-15;;/h2*1-5,7-8H;2*1-7,9-11H;;/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-(4-fluorophenyl)-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-(4-fluorophenyl)-2H-imidazol-2-ide);bis(iridium) has a molecular weight of 1645.49 g/mol, XLogP of 16.19, 8 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-(4-fluorophenyl)-2H-imidazol-2-ide);bis(iridium) is sourced from PubChem (CID 153425436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).