4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-6-(2,4-difluoro-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;bis(iridium(3+));2-(2-methyl-5-pyridin-2-ylbenzene-6-id-1-yl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenyl-6-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;hexafluorophosphate

C109H76F18Ir3N10P-3 — CID 163437441

IUPAC4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-6-(2,4-difluoro-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;bis(iridium(3+));2-(2-methyl-5-pyridin-2-ylbenzene-6-id-1-yl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenyl-6-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;hexafluorophosphate
SMILESCC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.Cc1ccc(-c2ccccn2)[c-]c1-c1cccc(-c2[c-]cc(C(F)(F)F)cc2)n1.FC(F)(F)c1c[c-]c(-c2ccccn2)cc1.F[P-](F)(F)(F)(F)F.Fc1c[c-]c(-c2cccc(-c3[c-]c(-c4ccccn4)c(F)cc3F)n2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir+3].[Ir+3].[Ir].[c-]1ccccc1-c1cccc(-c2[c-]c(-c3ccccn3)ccc2)n1
InChIInChI=1S/C24H15F3N2.C22H10F4N2.C22H14N2.C18H24N2.C12H7F3N.C11H6F2N.F6P.3Ir/c1-16-8-9-18(21-5-2-3-14-28-21)15-20(16)23-7-4-6-22(29-23)17-10-12-19(13-11-17)24(25,26)27;23-13-7-8-14(17(24)10-13)21-5-3-6-22(28-21)16-11-15(18(25)12-19(16)26)20-4-1-2-9-27-20;1-2-8-17(9-3-1)21-13-7-14-22(24-21)19-11-6-10-18(16-19)20-12-4-5-15-23-20;1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6;13-12(14,15)10-6-4-9(5-7-10)11-3-1-2-8-16-11;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-7(2,3,4,5)6;;;/h2-10,12-14H,1H3;1-7,9-10,12H;1-8,10-15H;7-12H,1-6H3;1-4,6-8H;1-4,6-7H;;;;/q3*-2;;3*-1;;2*+3
InChIKeyDHXASFNMQBROPT-UHFFFAOYSA-N
MW2475.47 g/mol
LogP31.63
Rot. Bonds12

About 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-6-(2,4-difluoro-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;bis(iridium(3+));2-(2-methyl-5-pyridin-2-ylbenzene-6-id-1-yl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenyl-6-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;hexafluorophosphate

4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-6-(2,4-difluoro-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;bis(iridium(3+));2-(2-methyl-5-pyridin-2-ylbenzene-6-id-1-yl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenyl-6-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;hexafluorophosphate (PubChem CID 163437441) has the molecular formula C109H76F18Ir3N10P-3 and a molecular weight of 2475.47 g/mol. Its IUPAC name is 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-6-(2,4-difluoro-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;bis(iridium(3+));2-(2-methyl-5-pyridin-2-ylbenzene-6-id-1-yl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenyl-6-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;hexafluorophosphate.

Molecular Properties

Compound Name4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-6-(2,4-difluoro-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;bis(iridium(3+));2-(2-methyl-5-pyridin-2-ylbenzene-6-id-1-yl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenyl-6-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;hexafluorophosphate
PubChem CID163437441
Molecular FormulaC109H76F18Ir3N10P-3
Molecular Weight2475.47 g/mol
Exact Mass2476.46
IUPAC Name4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-6-(2,4-difluoro-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;bis(iridium(3+));2-(2-methyl-5-pyridin-2-ylbenzene-6-id-1-yl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenyl-6-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;hexafluorophosphate
SMILESCC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.Cc1ccc(-c2ccccn2)[c-]c1-c1cccc(-c2[c-]cc(C(F)(F)F)cc2)n1.FC(F)(F)c1c[c-]c(-c2ccccn2)cc1.F[P-](F)(F)(F)(F)F.Fc1c[c-]c(-c2cccc(-c3[c-]c(-c4ccccn4)c(F)cc3F)n2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir+3].[Ir+3].[Ir].[c-]1ccccc1-c1cccc(-c2[c-]c(-c3ccccn3)ccc2)n1
InChIInChI=1S/C24H15F3N2.C22H10F4N2.C22H14N2.C18H24N2.C12H7F3N.C11H6F2N.F6P.3Ir/c1-16-8-9-18(21-5-2-3-14-28-21)15-20(16)23-7-4-6-22(29-23)17-10-12-19(13-11-17)24(25,26)27;23-13-7-8-14(17(24)10-13)21-5-3-6-22(28-21)16-11-15(18(25)12-19(16)26)20-4-1-2-9-27-20;1-2-8-17(9-3-1)21-13-7-14-22(24-21)19-11-6-10-18(16-19)20-12-4-5-15-23-20;1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6;13-12(14,15)10-6-4-9(5-7-10)11-3-1-2-8-16-11;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-7(2,3,4,5)6;;;/h2-10,12-14H,1H3;1-7,9-10,12H;1-8,10-15H;7-12H,1-6H3;1-4,6-8H;1-4,6-7H;;;;/q3*-2;;3*-1;;2*+3
InChIKeyDHXASFNMQBROPT-UHFFFAOYSA-N
XLogP31.63
TPSA128.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms141
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002475.47
LogP ≤ 531.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-6-(2,4-difluoro-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;bis(iridium(3+));2-(2-methyl-5-pyridin-2-ylbenzene-6-id-1-yl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenyl-6-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;hexafluorophosphate with MolForge

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Related Compounds

4-Tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium
CID 170518286
Bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;2-pyridin-2-ylpyridine
CID 170518302
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
4-Methyl-2-(4-methyl-2-pyridinyl)pyridine;bis(2-pyridin-2-ylpyridine);ruthenium
CID 5494444
[Ir(dF[CF3]ppy)2(dtbbpy)]PF6
CID 60160592
(R,R)-Mn(CF3-PDP)(MeCN)2(SbF6)2
CID 135121907
(R,R)-Fe(CF3-PDP)(MeCN)2(SbF6)2
CID 135121908
[mu-1,2-Bis(4-pyridyl)ethane-kappa^2^N:N']bis[(4'-phenyl-2,2':6',2''-terpyridine-kappa^3^N,N',N'')silver(I)] bis(trifluoromethanesulfonate)
CID 139080008

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-6-(2,4-difluoro-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;bis(iridium(3+));2-(2-methyl-5-pyridin-2-ylbenzene-6-id-1-yl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenyl-6-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;hexafluorophosphate?
The IUPAC name of 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-6-(2,4-difluoro-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;bis(iridium(3+));2-(2-methyl-5-pyridin-2-ylbenzene-6-id-1-yl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenyl-6-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;hexafluorophosphate (CID 163437441) is 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-6-(2,4-difluoro-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;bis(iridium(3+));2-(2-methyl-5-pyridin-2-ylbenzene-6-id-1-yl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenyl-6-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;hexafluorophosphate.
What is the SMILES notation for 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-6-(2,4-difluoro-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;bis(iridium(3+));2-(2-methyl-5-pyridin-2-ylbenzene-6-id-1-yl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenyl-6-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;hexafluorophosphate?
The canonical SMILES for 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-6-(2,4-difluoro-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;bis(iridium(3+));2-(2-methyl-5-pyridin-2-ylbenzene-6-id-1-yl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenyl-6-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;hexafluorophosphate is CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.Cc1ccc(-c2ccccn2)[c-]c1-c1cccc(-c2[c-]cc(C(F)(F)F)cc2)n1.FC(F)(F)c1c[c-]c(-c2ccccn2)cc1.F[P-](F)(F)(F)(F)F.Fc1c[c-]c(-c2cccc(-c3[c-]c(-c4ccccn4)c(F)cc3F)n2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir+3].[Ir+3].[Ir].[c-]1ccccc1-c1cccc(-c2[c-]c(-c3ccccn3)ccc2)n1.
What is the InChIKey of 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-6-(2,4-difluoro-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;bis(iridium(3+));2-(2-methyl-5-pyridin-2-ylbenzene-6-id-1-yl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenyl-6-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;hexafluorophosphate?
The InChIKey is DHXASFNMQBROPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N2.C22H10F4N2.C22H14N2.C18H24N2.C12H7F3N.C11H6F2N.F6P.3Ir/c1-16-8-9-18(21-5-2-3-14-28-21)15-20(16)23-7-4-6-22(29-23)17-10-12-19(13-11-17)24(25,26)27;23-13-7-8-14(17(24)10-13)21-5-3-6-22(28-21)16-11-15(18(25)12-19(16)26)20-4-1-2-9-27-20;1-2-8-17(9-3-1)21-13-7-14-22(24-21)19-11-6-10-18(16-19)20-12-4-5-15-23-20;1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6;13-12(14,15)10-6-4-9(5-7-10)11-3-1-2-8-16-11;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-7(2,3,4,5)6;;;/h2-10,12-14H,1H3;1-7,9-10,12H;1-8,10-15H;7-12H,1-6H3;1-4,6-8H;1-4,6-7H;;;;/q3*-2;;3*-1;;2*+3.
What are the key properties of 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-6-(2,4-difluoro-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;bis(iridium(3+));2-(2-methyl-5-pyridin-2-ylbenzene-6-id-1-yl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenyl-6-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;hexafluorophosphate?
4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-6-(2,4-difluoro-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;bis(iridium(3+));2-(2-methyl-5-pyridin-2-ylbenzene-6-id-1-yl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenyl-6-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;hexafluorophosphate has a molecular weight of 2475.47 g/mol, XLogP of 31.63, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-6-(2,4-difluoro-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;bis(iridium(3+));2-(2-methyl-5-pyridin-2-ylbenzene-6-id-1-yl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenyl-6-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;hexafluorophosphate is sourced from PubChem (CID 163437441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).