tris(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);tris(iridium(3+));hexakis(4-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)

C96H66F24Ir3N21 — CID 159164736

IUPACtris(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);tris(iridium(3+));hexakis(4-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
SMILESCc1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.Cc1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.Cc1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.Cc1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.Cc1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.Cc1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.[Ir+3].[Ir+3].[Ir+3]
InChIInChI=1S/3C12H8F2N.6C10H7F3N3.3Ir/c3*1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;6*1-6-2-3-14-7(4-6)8-5-9(16-15-8)10(11,12)13;;;/h3*2,4-7H,1H3;6*2-5H,1H3;;;/q9*-1;3*+3
InChIKeyREORIWCPGMXFIK-UHFFFAOYSA-N
MW2546.33 g/mol
LogP23.97
Rot. Bonds9

About tris(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);tris(iridium(3+));hexakis(4-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)

tris(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);tris(iridium(3+));hexakis(4-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) (PubChem CID 159164736) has the molecular formula C96H66F24Ir3N21 and a molecular weight of 2546.33 g/mol. Its IUPAC name is tris(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);tris(iridium(3+));hexakis(4-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine).

Molecular Properties

Compound Nametris(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);tris(iridium(3+));hexakis(4-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
PubChem CID159164736
Molecular FormulaC96H66F24Ir3N21
Molecular Weight2546.33 g/mol
Exact Mass2547.43
IUPAC Nametris(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);tris(iridium(3+));hexakis(4-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
SMILESCc1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.Cc1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.Cc1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.Cc1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.Cc1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.Cc1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.[Ir+3].[Ir+3].[Ir+3]
InChIInChI=1S/3C12H8F2N.6C10H7F3N3.3Ir/c3*1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;6*1-6-2-3-14-7(4-6)8-5-9(16-15-8)10(11,12)13;;;/h3*2,4-7H,1H3;6*2-5H,1H3;;;/q9*-1;3*+3
InChIKeyREORIWCPGMXFIK-UHFFFAOYSA-N
XLogP23.97
TPSA277.95 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002546.33
LogP ≤ 523.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze tris(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);tris(iridium(3+));hexakis(4-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ru(II)(bpy)2(Mebpy-cyclam-Ni(II))
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 tris(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);tris(iridium(3+));hexakis(4-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)?
The IUPAC name of tris(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);tris(iridium(3+));hexakis(4-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) (CID 159164736) is tris(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);tris(iridium(3+));hexakis(4-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine).
What is the SMILES notation for tris(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);tris(iridium(3+));hexakis(4-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)?
The canonical SMILES for tris(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);tris(iridium(3+));hexakis(4-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) is Cc1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.Cc1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.Cc1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.Cc1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.Cc1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.Cc1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.[Ir+3].[Ir+3].[Ir+3].
What is the InChIKey of tris(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);tris(iridium(3+));hexakis(4-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)?
The InChIKey is REORIWCPGMXFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H8F2N.6C10H7F3N3.3Ir/c3*1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;6*1-6-2-3-14-7(4-6)8-5-9(16-15-8)10(11,12)13;;;/h3*2,4-7H,1H3;6*2-5H,1H3;;;/q9*-1;3*+3.
What are the key properties of tris(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);tris(iridium(3+));hexakis(4-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)?
tris(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);tris(iridium(3+));hexakis(4-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) has a molecular weight of 2546.33 g/mol, XLogP of 23.97, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);tris(iridium(3+));hexakis(4-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) is sourced from PubChem (CID 159164736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).