tris(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-deuterio-7-methyl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine);7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-fluoro-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-fluoro-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);2,2-difluoro-5-hydroxy-7-methyloct-4-en-3-one;2,2-difluoro-6-hydroxy-3,3,7,7-tetramethyloct-5-en-4-one;2,2-difluoro-6-hydroxy-3,3,7-trimethyloct-5-en-4-one;pentakis(iridium)

C213H245F14Ir5N8O10S5-5 — CID 163845868

About tris(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-deuterio-7-methyl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine);7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-fluoro-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-fluoro-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);2,2-difluoro-5-hydroxy-7-methyloct-4-en-3-one;2,2-difluoro-6-hydroxy-3,3,7,7-tetramethyloct-5-en-4-one;2,2-difluoro-6-hydroxy-3,3,7-trimethyloct-5-en-4-one;pentakis(iridium)

tris(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-deuterio-7-methyl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine);7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-fluoro-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-fluoro-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);2,2-difluoro-5-hydroxy-7-methyloct-4-en-3-one;2,2-difluoro-6-hydroxy-3,3,7,7-tetramethyloct-5-en-4-one;2,2-difluoro-6-hydroxy-3,3,7-trimethyloct-5-en-4-one;pentakis(iridium) (PubChem CID 163845868) has the molecular formula C213H245F14Ir5N8O10S5-5 and a molecular weight of 4467.76 g/mol. Its IUPAC name is tris(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-deuterio-7-methyl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine);7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-fluoro-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-fluoro-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);2,2-difluoro-5-hydroxy-7-methyloct-4-en-3-one;2,2-difluoro-6-hydroxy-3,3,7,7-tetramethyloct-5-en-4-one;2,2-difluoro-6-hydroxy-3,3,7-trimethyloct-5-en-4-one;pentakis(iridium).

Molecular Properties

• Compound Name: tris(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-deuterio-7-methyl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine);7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-fluoro-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-fluoro-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);2,2-difluoro-5-hydroxy-7-methyloct-4-en-3-one;2,2-difluoro-6-hydroxy-3,3,7,7-tetramethyloct-5-en-4-one;2,2-difluoro-6-hydroxy-3,3,7-trimethyloct-5-en-4-one;pentakis(iridium)
• PubChem CID: 163845868
• Molecular Formula: C213H245F14Ir5N8O10S5-5
• Molecular Weight: 4467.76 g/mol
• Exact Mass: 4468.57
• IUPAC Name: tris(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-deuterio-7-methyl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine);7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-fluoro-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-fluoro-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);2,2-difluoro-5-hydroxy-7-methyloct-4-en-3-one;2,2-difluoro-6-hydroxy-3,3,7,7-tetramethyloct-5-en-4-one;2,2-difluoro-6-hydroxy-3,3,7-trimethyloct-5-en-4-one;pentakis(iridium)
• SMILES: CC(C)(C)C(O)=CC(=O)C(C)(C)C(C)(F)F.CC(C)(C)c1cc(-c2nccc3c(F)c(-c4ccc(CC(C)(C)C(F)(F)F)cc4)sc23)[c-]c2ccccc12.CC(C)C(O)=CC(=O)C(C)(C)C(C)(F)F.CC(C)CC(O)=CC(=O)C(C)(F)F.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1c(-c2ccc(CC(C)(C)C(F)(F)F)cc2)sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)ncc(F)c12.[2H]c1nc(-c2[c-]c3ccccc3c(C(C)(C)C)c2)c2sc(-c3c(C)cc(C)cc3C)c(C)c2n1.[2H]c1nc(-c2[c-]c3ccccc3c(C(C)(C)C)c2)c2sc(-c3c(C)cc(C)cc3C)c(C)c2n1.[2H]c1nc(-c2[c-]c3ccccc3c(C(C)(C)C)c2)c2sc(-c3c(C)cc(C)cc3C)c(C)c2n1.[Ir].[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C33H30F4NS.C32H28F4NS.3C30H29N2S.2C13H24O2.C12H20F2O2.C11H18F2O2.C9H14F2O2.5Ir/c1-19-27-26(34)18-38-28(23-15-22-9-7-8-10-24(22)25(16-23)31(2,3)4)30(27)39-29(19)21-13-11-20(12-14-21)17-32(5,6)33(35,36)37;1-30(2,3)25-17-22(16-21-8-6-7-9-23(21)25)27-29-24(14-15-37-27)26(33)28(38-29)20-12-10-19(11-13-20)18-31(4,5)32(34,35)36;3*1-17-12-18(2)25(19(3)13-17)28-20(4)26-29(33-28)27(32-16-31-26)22-14-21-10-8-9-11-23(21)24(15-22)30(5,6)7;2*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-10(2,3)8(15)7-9(16)11(4,5)12(6,13)14;1-7(2)8(14)6-9(15)10(3,4)11(5,12)13;1-6(2)4-7(12)5-8(13)9(3,10)11;;;;;/h7-14,16,18H,17H2,1-6H3;6-15,17H,18H2,1-5H3;3*8-13,15-16H,1-7H3;2*9-11,14H,5-8H2,1-4H3;7,15H,1-6H3;6-7,14H,1-5H3;5-6,12H,4H2,1-3H3;;;;;/q5*-1;;;;;;;;;;/i;;3*16D
• InChIKey: YYRFHLJZPXUYLP-NVEOODOKSA-N
• XLogP: 63.63
• TPSA: 289.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 39
• Heavy Atoms: 255
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4467.76
LogP ≤ 5	63.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of tris(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-deuterio-7-methyl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine);7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-fluoro-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-fluoro-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);2,2-difluoro-5-hydroxy-7-methyloct-4-en-3-one;2,2-difluoro-6-hydroxy-3,3,7,7-tetramethyloct-5-en-4-one;2,2-difluoro-6-hydroxy-3,3,7-trimethyloct-5-en-4-one;pentakis(iridium)?

The IUPAC name of tris(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-deuterio-7-methyl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine);7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-fluoro-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-fluoro-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);2,2-difluoro-5-hydroxy-7-methyloct-4-en-3-one;2,2-difluoro-6-hydroxy-3,3,7,7-tetramethyloct-5-en-4-one;2,2-difluoro-6-hydroxy-3,3,7-trimethyloct-5-en-4-one;pentakis(iridium) (CID 163845868) is tris(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-deuterio-7-methyl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine);7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-fluoro-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-fluoro-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);2,2-difluoro-5-hydroxy-7-methyloct-4-en-3-one;2,2-difluoro-6-hydroxy-3,3,7,7-tetramethyloct-5-en-4-one;2,2-difluoro-6-hydroxy-3,3,7-trimethyloct-5-en-4-one;pentakis(iridium).

What is the SMILES notation for tris(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-deuterio-7-methyl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine);7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-fluoro-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-fluoro-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);2,2-difluoro-5-hydroxy-7-methyloct-4-en-3-one;2,2-difluoro-6-hydroxy-3,3,7,7-tetramethyloct-5-en-4-one;2,2-difluoro-6-hydroxy-3,3,7-trimethyloct-5-en-4-one;pentakis(iridium)?

The canonical SMILES for tris(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-deuterio-7-methyl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine);7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-fluoro-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-fluoro-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);2,2-difluoro-5-hydroxy-7-methyloct-4-en-3-one;2,2-difluoro-6-hydroxy-3,3,7,7-tetramethyloct-5-en-4-one;2,2-difluoro-6-hydroxy-3,3,7-trimethyloct-5-en-4-one;pentakis(iridium) is CC(C)(C)C(O)=CC(=O)C(C)(C)C(C)(F)F.CC(C)(C)c1cc(-c2nccc3c(F)c(-c4ccc(CC(C)(C)C(F)(F)F)cc4)sc23)[c-]c2ccccc12.CC(C)C(O)=CC(=O)C(C)(C)C(C)(F)F.CC(C)CC(O)=CC(=O)C(C)(F)F.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1c(-c2ccc(CC(C)(C)C(F)(F)F)cc2)sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)ncc(F)c12.[2H]c1nc(-c2[c-]c3ccccc3c(C(C)(C)C)c2)c2sc(-c3c(C)cc(C)cc3C)c(C)c2n1.[2H]c1nc(-c2[c-]c3ccccc3c(C(C)(C)C)c2)c2sc(-c3c(C)cc(C)cc3C)c(C)c2n1.[2H]c1nc(-c2[c-]c3ccccc3c(C(C)(C)C)c2)c2sc(-c3c(C)cc(C)cc3C)c(C)c2n1.[Ir].[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of tris(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-deuterio-7-methyl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine);7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-fluoro-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-fluoro-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);2,2-difluoro-5-hydroxy-7-methyloct-4-en-3-one;2,2-difluoro-6-hydroxy-3,3,7,7-tetramethyloct-5-en-4-one;2,2-difluoro-6-hydroxy-3,3,7-trimethyloct-5-en-4-one;pentakis(iridium)?

The InChIKey is YYRFHLJZPXUYLP-NVEOODOKSA-N. The full InChI is InChI=1S/C33H30F4NS.C32H28F4NS.3C30H29N2S.2C13H24O2.C12H20F2O2.C11H18F2O2.C9H14F2O2.5Ir/c1-19-27-26(34)18-38-28(23-15-22-9-7-8-10-24(22)25(16-23)31(2,3)4)30(27)39-29(19)21-13-11-20(12-14-21)17-32(5,6)33(35,36)37;1-30(2,3)25-17-22(16-21-8-6-7-9-23(21)25)27-29-24(14-15-37-27)26(33)28(38-29)20-12-10-19(11-13-20)18-31(4,5)32(34,35)36;3*1-17-12-18(2)25(19(3)13-17)28-20(4)26-29(33-28)27(32-16-31-26)22-14-21-10-8-9-11-23(21)24(15-22)30(5,6)7;2*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-10(2,3)8(15)7-9(16)11(4,5)12(6,13)14;1-7(2)8(14)6-9(15)10(3,4)11(5,12)13;1-6(2)4-7(12)5-8(13)9(3,10)11;;;;;/h7-14,16,18H,17H2,1-6H3;6-15,17H,18H2,1-5H3;3*8-13,15-16H,1-7H3;2*9-11,14H,5-8H2,1-4H3;7,15H,1-6H3;6-7,14H,1-5H3;5-6,12H,4H2,1-3H3;;;;;/q5*-1;;;;;;;;;;/i;;3*16D;;;;;;;;;;.

What are the key properties of tris(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-deuterio-7-methyl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine);7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-fluoro-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-fluoro-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);2,2-difluoro-5-hydroxy-7-methyloct-4-en-3-one;2,2-difluoro-6-hydroxy-3,3,7,7-tetramethyloct-5-en-4-one;2,2-difluoro-6-hydroxy-3,3,7-trimethyloct-5-en-4-one;pentakis(iridium)?

tris(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-deuterio-7-methyl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine);7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-fluoro-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-fluoro-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);2,2-difluoro-5-hydroxy-7-methyloct-4-en-3-one;2,2-difluoro-6-hydroxy-3,3,7,7-tetramethyloct-5-en-4-one;2,2-difluoro-6-hydroxy-3,3,7-trimethyloct-5-en-4-one;pentakis(iridium) has a molecular weight of 4467.76 g/mol, XLogP of 63.63, 39 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tris(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-deuterio-7-methyl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine);7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-fluoro-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-fluoro-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);2,2-difluoro-5-hydroxy-7-methyloct-4-en-3-one;2,2-difluoro-6-hydroxy-3,3,7,7-tetramethyloct-5-en-4-one;2,2-difluoro-6-hydroxy-3,3,7-trimethyloct-5-en-4-one;pentakis(iridium) is sourced from PubChem (CID 163845868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).