bis(4-tert-butyl-2-(5-methylpyrazol-2-id-3-yl)pyridine);tris(4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);iridium;tris(iridium(3+));bis(1-methyl-2-phenyl-4-(trifluoromethyl)imidazole);2-(5-methylpyrazol-2-id-3-yl)pyridine;3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-4H-pyridin-4-ide;4-pyrazol-1-ylbenzene-5-ide-1-carbonitrile;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

C125H113F21Ir4N31-2 — CID 157234556

IUPACbis(4-tert-butyl-2-(5-methylpyrazol-2-id-3-yl)pyridine);tris(4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);iridium;tris(iridium(3+));bis(1-methyl-2-phenyl-4-(trifluoromethyl)imidazole);2-(5-methylpyrazol-2-id-3-yl)pyridine;3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-4H-pyridin-4-ide;4-pyrazol-1-ylbenzene-5-ide-1-carbonitrile;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESCC(C)(C)c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.CC(C)(C)c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.CC(C)(C)c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.Cc1cc(-c2cc(C(C)(C)C)ccn2)[n-]n1.Cc1cc(-c2cc(C(C)(C)C)ccn2)[n-]n1.Cc1cc(-c2ccccn2)[n-]n1.Cn1cc(C(F)(F)F)nc1-c1[c-]cccc1.Cn1cc(C(F)(F)F)nc1-c1[c-]cccc1.Cn1cc(C(F)(F)F)nc1-c1[c-]ccnc1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.N#Cc1c[c-]c(-n2cccn2)cc1.[Ir+3].[Ir+3].[Ir+3].[Ir]
InChIInChI=1S/3C13H13F3N3.2C13H16N3.2C11H8F3N2.C10H7F3N3.C10H6N3.C9H5F3N3.C9H8N3.4Ir/c3*1-12(2,3)8-4-5-17-9(6-8)10-7-11(19-18-10)13(14,15)16;2*1-9-7-12(16-15-9)11-8-10(5-6-14-11)13(2,3)4;2*1-16-7-9(11(12,13)14)15-10(16)8-5-3-2-4-6-8;1-16-6-8(10(11,12)13)15-9(16)7-3-2-4-14-5-7;11-8-9-2-4-10(5-3-9)13-7-1-6-12-13;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-7-6-9(12-11-7)8-4-2-3-5-10-8;;;;/h3*4-7H,1-3H3;2*5-8H,1-4H3;2*2-5,7H,1H3;2,4-6H,1H3;1-4,6-7H;1-5H;2-6H,1H3;;;;/q11*-1;;3*+3
InChIKeyZVQVHXJXUXBECO-UHFFFAOYSA-N
MW3217.32 g/mol
LogP28.84
Rot. Bonds11

About bis(4-tert-butyl-2-(5-methylpyrazol-2-id-3-yl)pyridine);tris(4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);iridium;tris(iridium(3+));bis(1-methyl-2-phenyl-4-(trifluoromethyl)imidazole);2-(5-methylpyrazol-2-id-3-yl)pyridine;3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-4H-pyridin-4-ide;4-pyrazol-1-ylbenzene-5-ide-1-carbonitrile;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

bis(4-tert-butyl-2-(5-methylpyrazol-2-id-3-yl)pyridine);tris(4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);iridium;tris(iridium(3+));bis(1-methyl-2-phenyl-4-(trifluoromethyl)imidazole);2-(5-methylpyrazol-2-id-3-yl)pyridine;3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-4H-pyridin-4-ide;4-pyrazol-1-ylbenzene-5-ide-1-carbonitrile;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 157234556) has the molecular formula C125H113F21Ir4N31-2 and a molecular weight of 3217.32 g/mol. Its IUPAC name is bis(4-tert-butyl-2-(5-methylpyrazol-2-id-3-yl)pyridine);tris(4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);iridium;tris(iridium(3+));bis(1-methyl-2-phenyl-4-(trifluoromethyl)imidazole);2-(5-methylpyrazol-2-id-3-yl)pyridine;3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-4H-pyridin-4-ide;4-pyrazol-1-ylbenzene-5-ide-1-carbonitrile;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

Molecular Properties

Compound Namebis(4-tert-butyl-2-(5-methylpyrazol-2-id-3-yl)pyridine);tris(4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);iridium;tris(iridium(3+));bis(1-methyl-2-phenyl-4-(trifluoromethyl)imidazole);2-(5-methylpyrazol-2-id-3-yl)pyridine;3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-4H-pyridin-4-ide;4-pyrazol-1-ylbenzene-5-ide-1-carbonitrile;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
PubChem CID157234556
Molecular FormulaC125H113F21Ir4N31-2
Molecular Weight3217.32 g/mol
Exact Mass3218.80
IUPAC Namebis(4-tert-butyl-2-(5-methylpyrazol-2-id-3-yl)pyridine);tris(4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);iridium;tris(iridium(3+));bis(1-methyl-2-phenyl-4-(trifluoromethyl)imidazole);2-(5-methylpyrazol-2-id-3-yl)pyridine;3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-4H-pyridin-4-ide;4-pyrazol-1-ylbenzene-5-ide-1-carbonitrile;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESCC(C)(C)c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.CC(C)(C)c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.CC(C)(C)c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.Cc1cc(-c2cc(C(C)(C)C)ccn2)[n-]n1.Cc1cc(-c2cc(C(C)(C)C)ccn2)[n-]n1.Cc1cc(-c2ccccn2)[n-]n1.Cn1cc(C(F)(F)F)nc1-c1[c-]cccc1.Cn1cc(C(F)(F)F)nc1-c1[c-]cccc1.Cn1cc(C(F)(F)F)nc1-c1[c-]ccnc1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.N#Cc1c[c-]c(-n2cccn2)cc1.[Ir+3].[Ir+3].[Ir+3].[Ir]
InChIInChI=1S/3C13H13F3N3.2C13H16N3.2C11H8F3N2.C10H7F3N3.C10H6N3.C9H5F3N3.C9H8N3.4Ir/c3*1-12(2,3)8-4-5-17-9(6-8)10-7-11(19-18-10)13(14,15)16;2*1-9-7-12(16-15-9)11-8-10(5-6-14-11)13(2,3)4;2*1-16-7-9(11(12,13)14)15-10(16)8-5-3-2-4-6-8;1-16-6-8(10(11,12)13)15-9(16)7-3-2-4-14-5-7;11-8-9-2-4-10(5-3-9)13-7-1-6-12-13;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-7-6-9(12-11-7)8-4-2-3-5-10-8;;;;/h3*4-7H,1-3H3;2*5-8H,1-4H3;2*2-5,7H,1H3;2,4-6H,1H3;1-4,6-7H;1-5H;2-6H,1H3;;;;/q11*-1;;3*+3
InChIKeyZVQVHXJXUXBECO-UHFFFAOYSA-N
XLogP28.84
TPSA387.12 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds11
Heavy Atoms181
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003217.32
LogP ≤ 528.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze bis(4-tert-butyl-2-(5-methylpyrazol-2-id-3-yl)pyridine);tris(4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);iridium;tris(iridium(3+));bis(1-methyl-2-phenyl-4-(trifluoromethyl)imidazole);2-(5-methylpyrazol-2-id-3-yl)pyridine;3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-4H-pyridin-4-ide;4-pyrazol-1-ylbenzene-5-ide-1-carbonitrile;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine with MolForge

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Related Compounds

Bis(3-(4-fluorobenzene-6-id-1-yl)-1-methyl-5-(trifluoromethyl)pyrazole);iridium(3+);5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide
CID 58898684
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
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium(3+);bis(4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine)
CID 59729591
2-(2,4-Difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium(3+);bis(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine)
CID 59729599
2,3-Dimethyl-6-[2-(1-methyl-4-pyrazin-2-ylimidazol-2-yl)ethyl]imidazo[1,2-b]pyridazine;3,8-dimethyl-6-[2-(1-methyl-4-pyridin-2-ylimidazol-2-yl)ethyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine
CID 118278245
11'-Tert-butyl-10-methyl-12-propyl-4',18-bis(trifluoromethyl)spiro[10,11-diaza-13,23-diazoniaoctacyclo[27.2.2.14,8.114,23.122,26.07,14.09,13.016,21]hexatriaconta-1(32),4(36),5,7,9(13),11,16(21),17,19,22,24,26(34),29(33),30-tetradecaene-35,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene]
CID 123329303
2-[2-[5-[2-[2-[1,1-difluoro-2-(5H-imidazo[2,1-a]isoindol-2-yl)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]ethyl]-8-methyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]-1,1-difluoroethyl]-5H-imidazo[2,1-a]isoindole
CID 123428996
2-[1-fluoro-2-[5-[2-[2-[1-fluoro-2-(5H-imidazo[2,1-a]isoindol-2-yl)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]ethyl]-8-methyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]ethyl]-5H-imidazo[2,1-a]isoindole
CID 123701571
5-[1-[[(1S,4S)-2-[7-[6-cyano-3-[1-[[(3S,4S)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]-2-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-4-fluorocyclopentyl]methyl]pyrazol-4-yl]-6-[1-[(2S,4R)-2-[[4-[6-cyano-2-(2-methylimidazo[1,2-a]pyridin-7-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-4-fluorocyclopentyl]benzimidazol-5-yl]pyridine-2-carbonitrile
CID 137388802
6-[3-[2-[[4-[6-Cyano-2-[3-[2-[[4-[6-cyano-2-[1-[2-[[4-[6-cyano-5-fluoro-2-(3-methylimidazo[4,5-b]pyridin-6-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-2-methylcyclopentyl]benzimidazol-5-yl]-5-fluoro-3-pyridinyl]pyrazol-1-yl]methyl]-2-methylcyclopentyl]imidazo[1,2-a]pyridin-7-yl]-5-fluoro-3-pyridinyl]pyrazol-1-yl]methyl]-2-methylcyclopentyl]-2-methylimidazo[1,2-a]pyridin-7-yl]-3-fluoro-5-(1-methylpyrazol-4-yl)pyridine-2-carbonitrile
CID 137388808
6-[6-(Difluoromethyl)-3-(1-methylpyrazol-4-yl)pyridin-2-yl]-3-[3-[[4-[4-fluoro-2-(3-methylimidazo[4,5-b]pyridin-6-yl)pyridin-3-yl]pyrazol-1-yl]methyl]-3-methylcyclopentyl]imidazo[4,5-b]pyridine
CID 137388840
5-[1-[3-Fluoro-5-[5-[5-fluoro-3-[1-(3-fluoro-3-methylbutyl)pyrazol-4-yl]-2-pyridinyl]-2-methylbenzimidazol-1-yl]-3-methylpentyl]pyrazol-4-yl]-6-(2-methylimidazo[1,2-a]pyridin-7-yl)pyridine-2-carbonitrile
CID 137389976

Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butyl-2-(5-methylpyrazol-2-id-3-yl)pyridine);tris(4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);iridium;tris(iridium(3+));bis(1-methyl-2-phenyl-4-(trifluoromethyl)imidazole);2-(5-methylpyrazol-2-id-3-yl)pyridine;3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-4H-pyridin-4-ide;4-pyrazol-1-ylbenzene-5-ide-1-carbonitrile;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The IUPAC name of bis(4-tert-butyl-2-(5-methylpyrazol-2-id-3-yl)pyridine);tris(4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);iridium;tris(iridium(3+));bis(1-methyl-2-phenyl-4-(trifluoromethyl)imidazole);2-(5-methylpyrazol-2-id-3-yl)pyridine;3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-4H-pyridin-4-ide;4-pyrazol-1-ylbenzene-5-ide-1-carbonitrile;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 157234556) is bis(4-tert-butyl-2-(5-methylpyrazol-2-id-3-yl)pyridine);tris(4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);iridium;tris(iridium(3+));bis(1-methyl-2-phenyl-4-(trifluoromethyl)imidazole);2-(5-methylpyrazol-2-id-3-yl)pyridine;3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-4H-pyridin-4-ide;4-pyrazol-1-ylbenzene-5-ide-1-carbonitrile;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.
What is the SMILES notation for bis(4-tert-butyl-2-(5-methylpyrazol-2-id-3-yl)pyridine);tris(4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);iridium;tris(iridium(3+));bis(1-methyl-2-phenyl-4-(trifluoromethyl)imidazole);2-(5-methylpyrazol-2-id-3-yl)pyridine;3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-4H-pyridin-4-ide;4-pyrazol-1-ylbenzene-5-ide-1-carbonitrile;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The canonical SMILES for bis(4-tert-butyl-2-(5-methylpyrazol-2-id-3-yl)pyridine);tris(4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);iridium;tris(iridium(3+));bis(1-methyl-2-phenyl-4-(trifluoromethyl)imidazole);2-(5-methylpyrazol-2-id-3-yl)pyridine;3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-4H-pyridin-4-ide;4-pyrazol-1-ylbenzene-5-ide-1-carbonitrile;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is CC(C)(C)c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.CC(C)(C)c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.CC(C)(C)c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.Cc1cc(-c2cc(C(C)(C)C)ccn2)[n-]n1.Cc1cc(-c2cc(C(C)(C)C)ccn2)[n-]n1.Cc1cc(-c2ccccn2)[n-]n1.Cn1cc(C(F)(F)F)nc1-c1[c-]cccc1.Cn1cc(C(F)(F)F)nc1-c1[c-]cccc1.Cn1cc(C(F)(F)F)nc1-c1[c-]ccnc1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.N#Cc1c[c-]c(-n2cccn2)cc1.[Ir+3].[Ir+3].[Ir+3].[Ir].
What is the InChIKey of bis(4-tert-butyl-2-(5-methylpyrazol-2-id-3-yl)pyridine);tris(4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);iridium;tris(iridium(3+));bis(1-methyl-2-phenyl-4-(trifluoromethyl)imidazole);2-(5-methylpyrazol-2-id-3-yl)pyridine;3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-4H-pyridin-4-ide;4-pyrazol-1-ylbenzene-5-ide-1-carbonitrile;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The InChIKey is ZVQVHXJXUXBECO-UHFFFAOYSA-N. The full InChI is InChI=1S/3C13H13F3N3.2C13H16N3.2C11H8F3N2.C10H7F3N3.C10H6N3.C9H5F3N3.C9H8N3.4Ir/c3*1-12(2,3)8-4-5-17-9(6-8)10-7-11(19-18-10)13(14,15)16;2*1-9-7-12(16-15-9)11-8-10(5-6-14-11)13(2,3)4;2*1-16-7-9(11(12,13)14)15-10(16)8-5-3-2-4-6-8;1-16-6-8(10(11,12)13)15-9(16)7-3-2-4-14-5-7;11-8-9-2-4-10(5-3-9)13-7-1-6-12-13;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-7-6-9(12-11-7)8-4-2-3-5-10-8;;;;/h3*4-7H,1-3H3;2*5-8H,1-4H3;2*2-5,7H,1H3;2,4-6H,1H3;1-4,6-7H;1-5H;2-6H,1H3;;;;/q11*-1;;3*+3.
What are the key properties of bis(4-tert-butyl-2-(5-methylpyrazol-2-id-3-yl)pyridine);tris(4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);iridium;tris(iridium(3+));bis(1-methyl-2-phenyl-4-(trifluoromethyl)imidazole);2-(5-methylpyrazol-2-id-3-yl)pyridine;3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-4H-pyridin-4-ide;4-pyrazol-1-ylbenzene-5-ide-1-carbonitrile;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
bis(4-tert-butyl-2-(5-methylpyrazol-2-id-3-yl)pyridine);tris(4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);iridium;tris(iridium(3+));bis(1-methyl-2-phenyl-4-(trifluoromethyl)imidazole);2-(5-methylpyrazol-2-id-3-yl)pyridine;3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-4H-pyridin-4-ide;4-pyrazol-1-ylbenzene-5-ide-1-carbonitrile;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 3217.32 g/mol, XLogP of 28.84, 11 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butyl-2-(5-methylpyrazol-2-id-3-yl)pyridine);tris(4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);iridium;tris(iridium(3+));bis(1-methyl-2-phenyl-4-(trifluoromethyl)imidazole);2-(5-methylpyrazol-2-id-3-yl)pyridine;3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-4H-pyridin-4-ide;4-pyrazol-1-ylbenzene-5-ide-1-carbonitrile;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 157234556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).