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

C93H60F24Ir3N21 — CID 159495509

IUPACtris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(iridium(3+));hexakis(4-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
SMILESCc1ccnc(-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.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir+3].[Ir+3].[Ir+3]
InChIInChI=1S/3C11H6F2N.6C10H7F3N3.3Ir/c3*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;6*1-6-2-3-14-7(4-6)8-5-9(16-15-8)10(11,12)13;;;/h3*1-4,6-7H;6*2-5H,1H3;;;/q9*-1;3*+3
InChIKeyMAWILFLNAXGFHY-UHFFFAOYSA-N
MW2504.25 g/mol
LogP23.04
Rot. Bonds9

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

tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(iridium(3+));hexakis(4-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) (PubChem CID 159495509) has the molecular formula C93H60F24Ir3N21 and a molecular weight of 2504.25 g/mol. Its IUPAC name is tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);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)pyridine);tris(iridium(3+));hexakis(4-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
PubChem CID159495509
Molecular FormulaC93H60F24Ir3N21
Molecular Weight2504.25 g/mol
Exact Mass2505.38
IUPAC Nametris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(iridium(3+));hexakis(4-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
SMILESCc1ccnc(-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.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir+3].[Ir+3].[Ir+3]
InChIInChI=1S/3C11H6F2N.6C10H7F3N3.3Ir/c3*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;6*1-6-2-3-14-7(4-6)8-5-9(16-15-8)10(11,12)13;;;/h3*1-4,6-7H;6*2-5H,1H3;;;/q9*-1;3*+3
InChIKeyMAWILFLNAXGFHY-UHFFFAOYSA-N
XLogP23.04
TPSA277.95 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002504.25
LogP ≤ 523.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

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Ru(II)(bpy)2(Mebpy-cyclam-Zn(II))
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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
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Bis(2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)pyrazol-1-id-3-yl]pyridine);platinum(2+)
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Frequently Asked Questions

What is the IUPAC name of tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);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)pyridine);tris(iridium(3+));hexakis(4-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) (CID 159495509) is tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);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)pyridine);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)pyridine);tris(iridium(3+));hexakis(4-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) is 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.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir+3].[Ir+3].[Ir+3].
What is the InChIKey of tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(iridium(3+));hexakis(4-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)?
The InChIKey is MAWILFLNAXGFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/3C11H6F2N.6C10H7F3N3.3Ir/c3*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;6*1-6-2-3-14-7(4-6)8-5-9(16-15-8)10(11,12)13;;;/h3*1-4,6-7H;6*2-5H,1H3;;;/q9*-1;3*+3.
What are the key properties of tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(iridium(3+));hexakis(4-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)?
tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(iridium(3+));hexakis(4-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) has a molecular weight of 2504.25 g/mol, XLogP of 23.04, 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)pyridine);tris(iridium(3+));hexakis(4-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) is sourced from PubChem (CID 159495509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).