tris(2-(4-tert-butylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);tris(2-(4-fluorobenzene-6-id-1-yl)-5-methyl-2,5-dihydropyrrol-1-ide);tris(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);hexakis(iridium(3+));methane;1-phenyl-3-[3-(trifluoromethyl)pyrazol-1-id-5-yl]isoquinoline;bis(3-phenyl-1-[3-(trifluoromethyl)pyrazol-1-id-5-yl]isoquinoline)

C178H145F24Ir6N27 — CID 162272306

IUPACtris(2-(4-tert-butylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);tris(2-(4-fluorobenzene-6-id-1-yl)-5-methyl-2,5-dihydropyrrol-1-ide);tris(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);hexakis(iridium(3+));methane;1-phenyl-3-[3-(trifluoromethyl)pyrazol-1-id-5-yl]isoquinoline;bis(3-phenyl-1-[3-(trifluoromethyl)pyrazol-1-id-5-yl]isoquinoline)
SMILESC.CC(C)(C)c1ccc(-c2cccc(-c3cc(C(F)(F)F)n[n-]3)n2)cc1.CC(C)(C)c1ccc(-c2cccc(-c3cc(C(F)(F)F)n[n-]3)n2)cc1.CC(C)(C)c1ccc(-c2cccc(-c3cc(C(F)(F)F)n[n-]3)n2)cc1.CC1C=CC(c2[c-]cc(F)cc2)[N-]1.CC1C=CC(c2[c-]cc(F)cc2)[N-]1.CC1C=CC(c2[c-]cc(F)cc2)[N-]1.CN1C=CN(c2[c-]cc(F)cc2)[CH-]1.CN1C=CN(c2[c-]cc(F)cc2)[CH-]1.CN1C=CN(c2[c-]cc(F)cc2)[CH-]1.FC(F)(F)c1cc(-c2cc3ccccc3c(-c3ccccc3)n2)[n-]n1.FC(F)(F)c1cc(-c2nc(-c3ccccc3)cc3ccccc23)[n-]n1.FC(F)(F)c1cc(-c2nc(-c3ccccc3)cc3ccccc23)[n-]n1.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3]
InChIInChI=1S/3C19H11F3N3.3C19H17F3N3.3C11H10FN.3C10H9FN2.CH4.6Ir/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;2*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;3*1-18(2,3)13-9-7-12(8-10-13)14-5-4-6-15(23-14)16-11-17(25-24-16)19(20,21)22;3*1-8-2-7-11(13-8)9-3-5-10(12)6-4-9;3*1-12-6-7-13(8-12)10-4-2-9(11)3-5-10;;;;;;;/h3*1-11H;3*4-11H,1-3H3;3*2-3,5-8,11H,1H3;3*2-4,6-8H,1H3;1H4;;;;;;/q6*-1;6*-2;;6*+3
InChIKeyROKGOYWKOKWPKJ-UHFFFAOYSA-N
MW4271.56 g/mol
LogP45.59
Rot. Bonds18

About tris(2-(4-tert-butylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);tris(2-(4-fluorobenzene-6-id-1-yl)-5-methyl-2,5-dihydropyrrol-1-ide);tris(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);hexakis(iridium(3+));methane;1-phenyl-3-[3-(trifluoromethyl)pyrazol-1-id-5-yl]isoquinoline;bis(3-phenyl-1-[3-(trifluoromethyl)pyrazol-1-id-5-yl]isoquinoline)

tris(2-(4-tert-butylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);tris(2-(4-fluorobenzene-6-id-1-yl)-5-methyl-2,5-dihydropyrrol-1-ide);tris(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);hexakis(iridium(3+));methane;1-phenyl-3-[3-(trifluoromethyl)pyrazol-1-id-5-yl]isoquinoline;bis(3-phenyl-1-[3-(trifluoromethyl)pyrazol-1-id-5-yl]isoquinoline) (PubChem CID 162272306) has the molecular formula C178H145F24Ir6N27 and a molecular weight of 4271.56 g/mol. Its IUPAC name is tris(2-(4-tert-butylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);tris(2-(4-fluorobenzene-6-id-1-yl)-5-methyl-2,5-dihydropyrrol-1-ide);tris(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);hexakis(iridium(3+));methane;1-phenyl-3-[3-(trifluoromethyl)pyrazol-1-id-5-yl]isoquinoline;bis(3-phenyl-1-[3-(trifluoromethyl)pyrazol-1-id-5-yl]isoquinoline).

Molecular Properties

Compound Nametris(2-(4-tert-butylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);tris(2-(4-fluorobenzene-6-id-1-yl)-5-methyl-2,5-dihydropyrrol-1-ide);tris(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);hexakis(iridium(3+));methane;1-phenyl-3-[3-(trifluoromethyl)pyrazol-1-id-5-yl]isoquinoline;bis(3-phenyl-1-[3-(trifluoromethyl)pyrazol-1-id-5-yl]isoquinoline)
PubChem CID162272306
Molecular FormulaC178H145F24Ir6N27
Molecular Weight4271.56 g/mol
Exact Mass4273.96
IUPAC Nametris(2-(4-tert-butylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);tris(2-(4-fluorobenzene-6-id-1-yl)-5-methyl-2,5-dihydropyrrol-1-ide);tris(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);hexakis(iridium(3+));methane;1-phenyl-3-[3-(trifluoromethyl)pyrazol-1-id-5-yl]isoquinoline;bis(3-phenyl-1-[3-(trifluoromethyl)pyrazol-1-id-5-yl]isoquinoline)
SMILESC.CC(C)(C)c1ccc(-c2cccc(-c3cc(C(F)(F)F)n[n-]3)n2)cc1.CC(C)(C)c1ccc(-c2cccc(-c3cc(C(F)(F)F)n[n-]3)n2)cc1.CC(C)(C)c1ccc(-c2cccc(-c3cc(C(F)(F)F)n[n-]3)n2)cc1.CC1C=CC(c2[c-]cc(F)cc2)[N-]1.CC1C=CC(c2[c-]cc(F)cc2)[N-]1.CC1C=CC(c2[c-]cc(F)cc2)[N-]1.CN1C=CN(c2[c-]cc(F)cc2)[CH-]1.CN1C=CN(c2[c-]cc(F)cc2)[CH-]1.CN1C=CN(c2[c-]cc(F)cc2)[CH-]1.FC(F)(F)c1cc(-c2cc3ccccc3c(-c3ccccc3)n2)[n-]n1.FC(F)(F)c1cc(-c2nc(-c3ccccc3)cc3ccccc23)[n-]n1.FC(F)(F)c1cc(-c2nc(-c3ccccc3)cc3ccccc23)[n-]n1.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3]
InChIInChI=1S/3C19H11F3N3.3C19H17F3N3.3C11H10FN.3C10H9FN2.CH4.6Ir/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;2*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;3*1-18(2,3)13-9-7-12(8-10-13)14-5-4-6-15(23-14)16-11-17(25-24-16)19(20,21)22;3*1-8-2-7-11(13-8)9-3-5-10(12)6-4-9;3*1-12-6-7-13(8-12)10-4-2-9(11)3-5-10;;;;;;;/h3*1-11H;3*4-11H,1-3H3;3*2-3,5-8,11H,1H3;3*2-4,6-8H,1H3;1H4;;;;;;/q6*-1;6*-2;;6*+3
InChIKeyROKGOYWKOKWPKJ-UHFFFAOYSA-N
XLogP45.59
TPSA301.02 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms235
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004271.56
LogP ≤ 545.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze tris(2-(4-tert-butylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);tris(2-(4-fluorobenzene-6-id-1-yl)-5-methyl-2,5-dihydropyrrol-1-ide);tris(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);hexakis(iridium(3+));methane;1-phenyl-3-[3-(trifluoromethyl)pyrazol-1-id-5-yl]isoquinoline;bis(3-phenyl-1-[3-(trifluoromethyl)pyrazol-1-id-5-yl]isoquinoline) with MolForge

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Related Compounds

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(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);bis(iridium);bis(2-(trifluoromethyl)-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4H-pyrimidin-4-ide)
CID 153425442
4-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)-6-(5-methylpyrazol-2-id-3-yl)pyrimidine;4-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)-6-(5-methylpyrazol-2-id-3-yl)pyrimidine;4-tert-butyl-6-(5-methylpyrazol-2-id-3-yl)-2-phenylpyrimidine;2-fluoro-5-[6-(5-methylpyrazol-2-id-3-yl)-2-pyridinyl]-4H-pyrimidin-4-ide;pentakis(iridium);bis(1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-2H-imidazol-2-ide);1-methyl-3-[3-methyl-5-(3-methyl-2H-imidazol-2-id-1-yl)benzene-6-id-1-yl]-2H-imidazol-2-ide;bis(1-[3-methyl-5-(3-propan-2-yl-2H-imidazol-2-id-1-yl)benzene-6-id-1-yl]-3-propan-2-yl-2H-imidazol-2-ide);4-(5-methylpyrazol-2-id-3-yl)-2-phenylquinazoline
CID 162286650
6-(4-tert-butylphenyl)-4-[10-[6-(4-tert-butylphenyl)-2-phenyl-3-(trifluoromethyl)-4-pyridinyl]anthracen-9-yl]-2-phenyl-3-(trifluoromethyl)pyridine
CID 141254771
4-(4-tert-butylphenyl)-2-phenyl-6-(trifluoromethyl)pyrimidine
CID 132609554
bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);platinum;bis(pyrido[2,3-b]indol-9-ide)
CID 176622038
3-(4-fluorobenzene-6-id-1-yl)-6-methylpyridazine;platinum(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 168793708
3-(2,4-difluorobenzene-6-id-1-yl)-6-methylpyridazine;platinum(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 168793697
1,3-bis(3-tert-butylpyrazol-1-id-5-yl)isoquinoline;1,3-bis(5-tert-butyl-1H-pyrazol-3-yl)isoquinoline;bis(4-tert-butylpyridine);platinum(2+)
CID 158649748
2-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)pyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 58880819
N-[4-(3-fluoropyrazol-1-id-5-yl)pyrimidin-2-yl]-N-phenyl-4-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidin-2-amine;platinum(2+)
CID 140723080
3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;[6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-2-pyridinyl]-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-(2,4,6-trimethylphenyl)borane;iridium
CID 155645275

Frequently Asked Questions

What is the IUPAC name of tris(2-(4-tert-butylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);tris(2-(4-fluorobenzene-6-id-1-yl)-5-methyl-2,5-dihydropyrrol-1-ide);tris(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);hexakis(iridium(3+));methane;1-phenyl-3-[3-(trifluoromethyl)pyrazol-1-id-5-yl]isoquinoline;bis(3-phenyl-1-[3-(trifluoromethyl)pyrazol-1-id-5-yl]isoquinoline)?
The IUPAC name of tris(2-(4-tert-butylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);tris(2-(4-fluorobenzene-6-id-1-yl)-5-methyl-2,5-dihydropyrrol-1-ide);tris(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);hexakis(iridium(3+));methane;1-phenyl-3-[3-(trifluoromethyl)pyrazol-1-id-5-yl]isoquinoline;bis(3-phenyl-1-[3-(trifluoromethyl)pyrazol-1-id-5-yl]isoquinoline) (CID 162272306) is tris(2-(4-tert-butylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);tris(2-(4-fluorobenzene-6-id-1-yl)-5-methyl-2,5-dihydropyrrol-1-ide);tris(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);hexakis(iridium(3+));methane;1-phenyl-3-[3-(trifluoromethyl)pyrazol-1-id-5-yl]isoquinoline;bis(3-phenyl-1-[3-(trifluoromethyl)pyrazol-1-id-5-yl]isoquinoline).
What is the SMILES notation for tris(2-(4-tert-butylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);tris(2-(4-fluorobenzene-6-id-1-yl)-5-methyl-2,5-dihydropyrrol-1-ide);tris(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);hexakis(iridium(3+));methane;1-phenyl-3-[3-(trifluoromethyl)pyrazol-1-id-5-yl]isoquinoline;bis(3-phenyl-1-[3-(trifluoromethyl)pyrazol-1-id-5-yl]isoquinoline)?
The canonical SMILES for tris(2-(4-tert-butylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);tris(2-(4-fluorobenzene-6-id-1-yl)-5-methyl-2,5-dihydropyrrol-1-ide);tris(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);hexakis(iridium(3+));methane;1-phenyl-3-[3-(trifluoromethyl)pyrazol-1-id-5-yl]isoquinoline;bis(3-phenyl-1-[3-(trifluoromethyl)pyrazol-1-id-5-yl]isoquinoline) is C.CC(C)(C)c1ccc(-c2cccc(-c3cc(C(F)(F)F)n[n-]3)n2)cc1.CC(C)(C)c1ccc(-c2cccc(-c3cc(C(F)(F)F)n[n-]3)n2)cc1.CC(C)(C)c1ccc(-c2cccc(-c3cc(C(F)(F)F)n[n-]3)n2)cc1.CC1C=CC(c2[c-]cc(F)cc2)[N-]1.CC1C=CC(c2[c-]cc(F)cc2)[N-]1.CC1C=CC(c2[c-]cc(F)cc2)[N-]1.CN1C=CN(c2[c-]cc(F)cc2)[CH-]1.CN1C=CN(c2[c-]cc(F)cc2)[CH-]1.CN1C=CN(c2[c-]cc(F)cc2)[CH-]1.FC(F)(F)c1cc(-c2cc3ccccc3c(-c3ccccc3)n2)[n-]n1.FC(F)(F)c1cc(-c2nc(-c3ccccc3)cc3ccccc23)[n-]n1.FC(F)(F)c1cc(-c2nc(-c3ccccc3)cc3ccccc23)[n-]n1.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].
What is the InChIKey of tris(2-(4-tert-butylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);tris(2-(4-fluorobenzene-6-id-1-yl)-5-methyl-2,5-dihydropyrrol-1-ide);tris(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);hexakis(iridium(3+));methane;1-phenyl-3-[3-(trifluoromethyl)pyrazol-1-id-5-yl]isoquinoline;bis(3-phenyl-1-[3-(trifluoromethyl)pyrazol-1-id-5-yl]isoquinoline)?
The InChIKey is ROKGOYWKOKWPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C19H11F3N3.3C19H17F3N3.3C11H10FN.3C10H9FN2.CH4.6Ir/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;2*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;3*1-18(2,3)13-9-7-12(8-10-13)14-5-4-6-15(23-14)16-11-17(25-24-16)19(20,21)22;3*1-8-2-7-11(13-8)9-3-5-10(12)6-4-9;3*1-12-6-7-13(8-12)10-4-2-9(11)3-5-10;;;;;;;/h3*1-11H;3*4-11H,1-3H3;3*2-3,5-8,11H,1H3;3*2-4,6-8H,1H3;1H4;;;;;;/q6*-1;6*-2;;6*+3.
What are the key properties of tris(2-(4-tert-butylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);tris(2-(4-fluorobenzene-6-id-1-yl)-5-methyl-2,5-dihydropyrrol-1-ide);tris(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);hexakis(iridium(3+));methane;1-phenyl-3-[3-(trifluoromethyl)pyrazol-1-id-5-yl]isoquinoline;bis(3-phenyl-1-[3-(trifluoromethyl)pyrazol-1-id-5-yl]isoquinoline)?
tris(2-(4-tert-butylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);tris(2-(4-fluorobenzene-6-id-1-yl)-5-methyl-2,5-dihydropyrrol-1-ide);tris(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);hexakis(iridium(3+));methane;1-phenyl-3-[3-(trifluoromethyl)pyrazol-1-id-5-yl]isoquinoline;bis(3-phenyl-1-[3-(trifluoromethyl)pyrazol-1-id-5-yl]isoquinoline) has a molecular weight of 4271.56 g/mol, XLogP of 45.59, 18 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-(4-tert-butylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);tris(2-(4-fluorobenzene-6-id-1-yl)-5-methyl-2,5-dihydropyrrol-1-ide);tris(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);hexakis(iridium(3+));methane;1-phenyl-3-[3-(trifluoromethyl)pyrazol-1-id-5-yl]isoquinoline;bis(3-phenyl-1-[3-(trifluoromethyl)pyrazol-1-id-5-yl]isoquinoline) is sourced from PubChem (CID 162272306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).