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

C58H38F8Ir2N10-8 — CID 153425418

IUPACbis(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
SMILESCN1C=CN(c2[c-]cc(F)cc2)[CH-]1.CN1C=CN(c2[c-]cc(F)cc2)[CH-]1.FC(F)(F)c1cc(-c2cc3ccccc3c(-c3[c-]cccc3)n2)[n-]n1.FC(F)(F)c1cc(-c2nc(-c3[c-]cccc3)cc3ccccc23)[n-]n1.[Ir].[Ir]
InChIInChI=1S/2C19H10F3N3.2C10H9FN2.2Ir/c20-19(21,22)17-11-16(24-25-17)15-10-13-8-4-5-9-14(13)18(23-15)12-6-2-1-3-7-12;20-19(21,22)17-11-16(24-25-17)18-14-9-5-4-8-13(14)10-15(23-18)12-6-2-1-3-7-12;2*1-12-6-7-13(8-12)10-4-2-9(11)3-5-10;;/h2*1-6,8-11H;2*2-4,6-8H,1H3;;/q4*-2;;
InChIKeyJHKTVKFCZKIUFU-UHFFFAOYSA-N
MW1411.43 g/mol
LogP13.41
Rot. Bonds6

About 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

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 (PubChem CID 153425418) has the molecular formula C58H38F8Ir2N10-8 and a molecular weight of 1411.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID153425418
Molecular FormulaC58H38F8Ir2N10-8
Molecular Weight1411.43 g/mol
Exact Mass1412.25
IUPAC Namebis(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
SMILESCN1C=CN(c2[c-]cc(F)cc2)[CH-]1.CN1C=CN(c2[c-]cc(F)cc2)[CH-]1.FC(F)(F)c1cc(-c2cc3ccccc3c(-c3[c-]cccc3)n2)[n-]n1.FC(F)(F)c1cc(-c2nc(-c3[c-]cccc3)cc3ccccc23)[n-]n1.[Ir].[Ir]
InChIInChI=1S/2C19H10F3N3.2C10H9FN2.2Ir/c20-19(21,22)17-11-16(24-25-17)15-10-13-8-4-5-9-14(13)18(23-15)12-6-2-1-3-7-12;20-19(21,22)17-11-16(24-25-17)18-14-9-5-4-8-13(14)10-15(23-18)12-6-2-1-3-7-12;2*1-12-6-7-13(8-12)10-4-2-9(11)3-5-10;;/h2*1-6,8-11H;2*2-4,6-8H,1H3;;/q4*-2;;
InChIKeyJHKTVKFCZKIUFU-UHFFFAOYSA-N
XLogP13.41
TPSA92.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001411.43
LogP ≤ 513.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[2,6-Di(propan-2-yl)phenyl]-1-[3-(trifluoromethyl)pyrazol-1-id-5-yl]isoquinoline;4-[2,6-di(propan-2-yl)phenyl]-1-[5-(trifluoromethyl)pyrazol-1-id-3-yl]isoquinoline;platinum(2+)
CID 139165520
Bis(5-[2,6-di(propan-2-yl)phenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);platinum(2+)
CID 168338735
CID 58510484
CID 58510484
1-[(2,4-difluoro-6-methanidylphenyl)methyl]-3-methyl-2H-benzimidazol-1-ium-2-ide;iridium;2-(5-methylpyrazol-2-id-3-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 58567816
2-[Bis[6-(2,4-difluorobenzene-6-id-1-yl)-2-pyridinyl]-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]methyl]-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(platinum(2+))
CID 58756107
ZINC;2-[5-(trifluoromethyl)pyrazol-2-id-3-yl]-6-[2-[2-[6-[5-(trifluoromethyl)pyrazol-2-id-3-yl]pyridin-2-yl]phenyl]phenyl]pyridine
CID 58836133
Bis(3,5-bis(trifluoromethyl)pyrazol-1-ide);bis(copper(1+));bis(iridium);bis(1-phenylisoquinoline);bis(2-phenylpyrazine)
CID 59010556
bis(3,5-bis(trifluoromethyl)pyrazol-1-ide);bis(copper(1+));bis(iridium);bis(1-phenylisoquinoline);bis(3-pyridin-2-yl-4H-pyridin-4-ide)
CID 59010559
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium(3+);bis(4-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
CID 59729586
2-(2,4-Difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium(3+);bis(4-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
CID 59729592
2-(2,4-Difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium(3+);bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
CID 59729601
Bis(4-methyl-5-(2-methylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);osmium(2+);2-pyridin-2-ylpyridine
CID 140775454

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C=CN(c2[c-]cc(F)cc2)[CH-]1.CN1C=CN(c2[c-]cc(F)cc2)[CH-]1.FC(F)(F)c1cc(-c2cc3ccccc3c(-c3[c-]cccc3)n2)[n-]n1.FC(F)(F)c1cc(-c2nc(-c3[c-]cccc3)cc3ccccc23)[n-]n1.[Ir].[Ir].
What is the InChIKey of 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?
The InChIKey is JHKTVKFCZKIUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H10F3N3.2C10H9FN2.2Ir/c20-19(21,22)17-11-16(24-25-17)15-10-13-8-4-5-9-14(13)18(23-15)12-6-2-1-3-7-12;20-19(21,22)17-11-16(24-25-17)18-14-9-5-4-8-13(14)10-15(23-18)12-6-2-1-3-7-12;2*1-12-6-7-13(8-12)10-4-2-9(11)3-5-10;;/h2*1-6,8-11H;2*2-4,6-8H,1H3;;/q4*-2;;.
What are the key properties of 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?
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 has a molecular weight of 1411.43 g/mol, XLogP of 13.41, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153425418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).