tetrakis(iridium);4-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;bis(4-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine);5-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;tetrakis(2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenol)

C100H72F12Ir4N24O8-4 — CID 159636673

IUPACtetrakis(iridium);4-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;bis(4-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine);5-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;tetrakis(2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenol)
SMILESCc1cc(-c2nccc(C)n2)[c-]c(C(F)(F)F)n1.Cc1cc(-c2nccc(C)n2)[c-]c(C(F)(F)F)n1.Cc1ccnc(-c2[c-]cc(C(F)(F)F)nc2C)n1.Cc1cnc(-c2[c-]cc(C(F)(F)F)nc2C)nc1.Oc1ccccc1-c1nnc(-c2cccnc2)o1.Oc1ccccc1-c1nnc(-c2cccnc2)o1.Oc1ccccc1-c1nnc(-c2cccnc2)o1.Oc1ccccc1-c1nnc(-c2cccnc2)o1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/4C13H9N3O2.4C12H9F3N3.4Ir/c4*17-11-6-2-1-5-10(11)13-16-15-12(18-13)9-4-3-7-14-8-9;1-7-5-16-11(17-6-7)9-3-4-10(12(13,14)15)18-8(9)2;2*1-7-3-4-16-11(18-7)9-5-8(2)17-10(6-9)12(13,14)15;1-7-5-6-16-11(17-7)9-3-4-10(12(13,14)15)18-8(9)2;;;;/h4*1-8,17H;4-6H,1-2H3;2*3-5H,1-2H3;4-6H,1-2H3;;;;/q;;;;4*-1;;;;
InChIKeyVNCYYNHYGLBNIL-UHFFFAOYSA-N
MW2734.68 g/mol
LogP21.90
Rot. Bonds12

About tetrakis(iridium);4-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;bis(4-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine);5-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;tetrakis(2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenol)

tetrakis(iridium);4-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;bis(4-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine);5-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;tetrakis(2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenol) (PubChem CID 159636673) has the molecular formula C100H72F12Ir4N24O8-4 and a molecular weight of 2734.68 g/mol. Its IUPAC name is tetrakis(iridium);4-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;bis(4-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine);5-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;tetrakis(2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenol).

Molecular Properties

Compound Nametetrakis(iridium);4-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;bis(4-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine);5-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;tetrakis(2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenol)
PubChem CID159636673
Molecular FormulaC100H72F12Ir4N24O8-4
Molecular Weight2734.68 g/mol
Exact Mass2736.43
IUPAC Nametetrakis(iridium);4-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;bis(4-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine);5-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;tetrakis(2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenol)
SMILESCc1cc(-c2nccc(C)n2)[c-]c(C(F)(F)F)n1.Cc1cc(-c2nccc(C)n2)[c-]c(C(F)(F)F)n1.Cc1ccnc(-c2[c-]cc(C(F)(F)F)nc2C)n1.Cc1cnc(-c2[c-]cc(C(F)(F)F)nc2C)nc1.Oc1ccccc1-c1nnc(-c2cccnc2)o1.Oc1ccccc1-c1nnc(-c2cccnc2)o1.Oc1ccccc1-c1nnc(-c2cccnc2)o1.Oc1ccccc1-c1nnc(-c2cccnc2)o1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/4C13H9N3O2.4C12H9F3N3.4Ir/c4*17-11-6-2-1-5-10(11)13-16-15-12(18-13)9-4-3-7-14-8-9;1-7-5-16-11(17-6-7)9-3-4-10(12(13,14)15)18-8(9)2;2*1-7-3-4-16-11(18-7)9-5-8(2)17-10(6-9)12(13,14)15;1-7-5-6-16-11(17-7)9-3-4-10(12(13,14)15)18-8(9)2;;;;/h4*1-8,17H;4-6H,1-2H3;2*3-5H,1-2H3;4-6H,1-2H3;;;;/q;;;;4*-1;;;;
InChIKeyVNCYYNHYGLBNIL-UHFFFAOYSA-N
XLogP21.90
TPSA442.84 Ų
H-Bond Donors4
H-Bond Acceptors32
Rotatable Bonds12
Heavy Atoms148
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002734.68
LogP ≤ 521.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze tetrakis(iridium);4-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;bis(4-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine);5-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;tetrakis(2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenol) with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetrakis(iridium);4-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;bis(4-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine);5-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;tetrakis(2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenol)?
The IUPAC name of tetrakis(iridium);4-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;bis(4-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine);5-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;tetrakis(2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenol) (CID 159636673) is tetrakis(iridium);4-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;bis(4-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine);5-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;tetrakis(2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenol).
What is the SMILES notation for tetrakis(iridium);4-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;bis(4-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine);5-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;tetrakis(2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenol)?
The canonical SMILES for tetrakis(iridium);4-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;bis(4-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine);5-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;tetrakis(2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenol) is Cc1cc(-c2nccc(C)n2)[c-]c(C(F)(F)F)n1.Cc1cc(-c2nccc(C)n2)[c-]c(C(F)(F)F)n1.Cc1ccnc(-c2[c-]cc(C(F)(F)F)nc2C)n1.Cc1cnc(-c2[c-]cc(C(F)(F)F)nc2C)nc1.Oc1ccccc1-c1nnc(-c2cccnc2)o1.Oc1ccccc1-c1nnc(-c2cccnc2)o1.Oc1ccccc1-c1nnc(-c2cccnc2)o1.Oc1ccccc1-c1nnc(-c2cccnc2)o1.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of tetrakis(iridium);4-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;bis(4-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine);5-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;tetrakis(2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenol)?
The InChIKey is VNCYYNHYGLBNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/4C13H9N3O2.4C12H9F3N3.4Ir/c4*17-11-6-2-1-5-10(11)13-16-15-12(18-13)9-4-3-7-14-8-9;1-7-5-16-11(17-6-7)9-3-4-10(12(13,14)15)18-8(9)2;2*1-7-3-4-16-11(18-7)9-5-8(2)17-10(6-9)12(13,14)15;1-7-5-6-16-11(17-7)9-3-4-10(12(13,14)15)18-8(9)2;;;;/h4*1-8,17H;4-6H,1-2H3;2*3-5H,1-2H3;4-6H,1-2H3;;;;/q;;;;4*-1;;;;.
What are the key properties of tetrakis(iridium);4-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;bis(4-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine);5-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;tetrakis(2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenol)?
tetrakis(iridium);4-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;bis(4-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine);5-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;tetrakis(2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenol) has a molecular weight of 2734.68 g/mol, XLogP of 21.90, 12 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(iridium);4-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;bis(4-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine);5-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;tetrakis(2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenol) is sourced from PubChem (CID 159636673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).