2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]-4-methylpyridine;2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;pentakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);pentakis(iridium);2-(5-methylpyrazol-2-id-3-yl)pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)

C108H68F28Ir5N20-10 — CID 159107970

IUPAC2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]-4-methylpyridine;2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;pentakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);pentakis(iridium);2-(5-methylpyrazol-2-id-3-yl)pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
SMILESCc1cc(-c2ccccn2)[n-]n1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1ccnc(-c2[n-]nc(C(F)(F)F)c2C(F)(F)F)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1n[n-]c(-c2ccccn2)c1C(F)(F)F.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/5C12H8F2N.C11H6F6N3.C10H4F6N3.2C9H5F3N3.C9H8N3.5Ir/c5*1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;1-5-2-3-18-6(4-5)8-7(10(12,13)14)9(20-19-8)11(15,16)17;11-9(12,13)6-7(5-3-1-2-4-17-5)18-19-8(6)10(14,15)16;2*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;;;;;/h5*2,4-7H,1H3;2-4H,1H3;1-4H;2*1-5H;2-6H,1H3;;;;;/q10*-1;;;;;
InChIKeyJOQGHVDWBDLNSS-UHFFFAOYSA-N
MW3138.90 g/mol
LogP27.90
Rot. Bonds10

About 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]-4-methylpyridine;2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;pentakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);pentakis(iridium);2-(5-methylpyrazol-2-id-3-yl)pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)

2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]-4-methylpyridine;2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;pentakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);pentakis(iridium);2-(5-methylpyrazol-2-id-3-yl)pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) (PubChem CID 159107970) has the molecular formula C108H68F28Ir5N20-10 and a molecular weight of 3138.90 g/mol. Its IUPAC name is 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]-4-methylpyridine;2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;pentakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);pentakis(iridium);2-(5-methylpyrazol-2-id-3-yl)pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine).

Molecular Properties

Compound Name2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]-4-methylpyridine;2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;pentakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);pentakis(iridium);2-(5-methylpyrazol-2-id-3-yl)pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
PubChem CID159107970
Molecular FormulaC108H68F28Ir5N20-10
Molecular Weight3138.90 g/mol
Exact Mass3141.37
IUPAC Name2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]-4-methylpyridine;2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;pentakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);pentakis(iridium);2-(5-methylpyrazol-2-id-3-yl)pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
SMILESCc1cc(-c2ccccn2)[n-]n1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1ccnc(-c2[n-]nc(C(F)(F)F)c2C(F)(F)F)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1n[n-]c(-c2ccccn2)c1C(F)(F)F.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/5C12H8F2N.C11H6F6N3.C10H4F6N3.2C9H5F3N3.C9H8N3.5Ir/c5*1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;1-5-2-3-18-6(4-5)8-7(10(12,13)14)9(20-19-8)11(15,16)17;11-9(12,13)6-7(5-3-1-2-4-17-5)18-19-8(6)10(14,15)16;2*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;;;;;/h5*2,4-7H,1H3;2-4H,1H3;1-4H;2*1-5H;2-6H,1H3;;;;;/q10*-1;;;;;
InChIKeyJOQGHVDWBDLNSS-UHFFFAOYSA-N
XLogP27.90
TPSA263.85 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms161
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003138.90
LogP ≤ 527.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]-4-methylpyridine;2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;pentakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);pentakis(iridium);2-(5-methylpyrazol-2-id-3-yl)pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) with MolForge

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Related Compounds

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CID 16683889
Ru(II)(bpy)2(Mebpy-cyclam-Zn(II))
CID 16683890
Ru(II)(bpy)2(Mebpy-cyclam-Cu(II))
CID 16683891
Ru(II)(bpy)2(Mebpy-cyclam-Fe(III)-Cl2)
CID 16683892
Ru(II)(bpy)2(Mebpy-cyclam-Co(III)-Cl2)
CID 16683893
Bis{mu~2~-3-[3-(2-pyridyl)pyrazol-1-ylmethyl]pyridine-kappa^3^N^1^:N^2^,N^3^}disilver(I) bis(trifluoromethanesulfonate)
CID 139060498
3,5-Dimethylpyrazol-1-ide;bis(platinum(2+));propan-2-one;bis(2-pyridin-2-yl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);hexafluorophosphate;hydrate
CID 139131683
3,5-Ditert-butylpyrazol-1-ide;hexane;bis(platinum(2+));2-pyridin-2-yl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-pyridin-2-yl-6-[5-(trifluoromethyl)pyrazol-1-id-3-yl]pyridine;trifluoromethanesulfonate;hydrate
CID 139131684
3,5-Bis(trifluoromethyl)pyrazol-1-ide;platinum(2+);2-pyridin-2-yl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 139131685
Benzene;hexakis(2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine);hexakis(copper(1+))
CID 139132391
Hexakis[3{5}-(pyrid-2-yl)-5{3}-(tertbutyl)pyrazolido]tetrahydroxo-bis(2,2,2-trifluoroethanolato)heptacopper(II) ditetrafluoroborate bis-diethyl ether solvate
CID 139132738
Bis(2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)pyrazol-1-id-3-yl]pyridine);platinum(2+)
CID 139138252

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]-4-methylpyridine;2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;pentakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);pentakis(iridium);2-(5-methylpyrazol-2-id-3-yl)pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)?
The IUPAC name of 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]-4-methylpyridine;2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;pentakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);pentakis(iridium);2-(5-methylpyrazol-2-id-3-yl)pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) (CID 159107970) is 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]-4-methylpyridine;2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;pentakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);pentakis(iridium);2-(5-methylpyrazol-2-id-3-yl)pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine).
What is the SMILES notation for 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]-4-methylpyridine;2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;pentakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);pentakis(iridium);2-(5-methylpyrazol-2-id-3-yl)pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)?
The canonical SMILES for 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]-4-methylpyridine;2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;pentakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);pentakis(iridium);2-(5-methylpyrazol-2-id-3-yl)pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) is Cc1cc(-c2ccccn2)[n-]n1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1ccnc(-c2[n-]nc(C(F)(F)F)c2C(F)(F)F)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1n[n-]c(-c2ccccn2)c1C(F)(F)F.[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]-4-methylpyridine;2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;pentakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);pentakis(iridium);2-(5-methylpyrazol-2-id-3-yl)pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)?
The InChIKey is JOQGHVDWBDLNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/5C12H8F2N.C11H6F6N3.C10H4F6N3.2C9H5F3N3.C9H8N3.5Ir/c5*1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;1-5-2-3-18-6(4-5)8-7(10(12,13)14)9(20-19-8)11(15,16)17;11-9(12,13)6-7(5-3-1-2-4-17-5)18-19-8(6)10(14,15)16;2*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;;;;;/h5*2,4-7H,1H3;2-4H,1H3;1-4H;2*1-5H;2-6H,1H3;;;;;/q10*-1;;;;;.
What are the key properties of 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]-4-methylpyridine;2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;pentakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);pentakis(iridium);2-(5-methylpyrazol-2-id-3-yl)pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)?
2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]-4-methylpyridine;2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;pentakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);pentakis(iridium);2-(5-methylpyrazol-2-id-3-yl)pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) has a molecular weight of 3138.90 g/mol, XLogP of 27.90, 10 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]-4-methylpyridine;2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;pentakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);pentakis(iridium);2-(5-methylpyrazol-2-id-3-yl)pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) is sourced from PubChem (CID 159107970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).