tetrakis(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-3-propan-2-ylthieno[2,3-c]pyridine);4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-yl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine;3,7-diethyl-6-hydroxynon-5-en-4-one;3,7-diethyl-1,1,1-trifluoro-6-hydroxynon-5-en-4-one;pentakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one;1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one

C231H281F12Ir5N6O10S5-5 — CID 163571183

About tetrakis(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-3-propan-2-ylthieno[2,3-c]pyridine);4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-yl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine;3,7-diethyl-6-hydroxynon-5-en-4-one;3,7-diethyl-1,1,1-trifluoro-6-hydroxynon-5-en-4-one;pentakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one;1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one

tetrakis(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-3-propan-2-ylthieno[2,3-c]pyridine);4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-yl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine;3,7-diethyl-6-hydroxynon-5-en-4-one;3,7-diethyl-1,1,1-trifluoro-6-hydroxynon-5-en-4-one;pentakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one;1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one (PubChem CID 163571183) has the molecular formula C231H281F12Ir5N6O10S5-5 and a molecular weight of 4651.22 g/mol. Its IUPAC name is tetrakis(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-3-propan-2-ylthieno[2,3-c]pyridine);4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-yl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine;3,7-diethyl-6-hydroxynon-5-en-4-one;3,7-diethyl-1,1,1-trifluoro-6-hydroxynon-5-en-4-one;pentakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one;1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one.

Molecular Properties

• Compound Name: tetrakis(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-3-propan-2-ylthieno[2,3-c]pyridine);4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-yl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine;3,7-diethyl-6-hydroxynon-5-en-4-one;3,7-diethyl-1,1,1-trifluoro-6-hydroxynon-5-en-4-one;pentakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one;1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one
• PubChem CID: 163571183
• Molecular Formula: C231H281F12Ir5N6O10S5-5
• Molecular Weight: 4651.22 g/mol
• Exact Mass: 4651.82
• IUPAC Name: tetrakis(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-3-propan-2-ylthieno[2,3-c]pyridine);4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-yl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine;3,7-diethyl-6-hydroxynon-5-en-4-one;3,7-diethyl-1,1,1-trifluoro-6-hydroxynon-5-en-4-one;pentakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one;1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one
• SMILES: CC(C)C(O)=CC(=O)C(C)(C)C(F)(F)F.CC(C)C(O)=CC(=O)C(F)(F)F.CC(C)CC(O)=CC(=O)C(F)(F)F.CCC(CC(F)(F)F)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1cc(C)c(-c2sc3c(-c4[c-]c5ccccc5c(C(C)(C)C)c4)ncnc3c2C(C)C)c(C)c1.Cc1cc(CC(C)(C)C)cc(C)c1-c1sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc2c1C(C)C.Cc1cc(CC(C)(C)C)cc(C)c1-c1sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc2c1C(C)C.Cc1cc(CC(C)(C)C)cc(C)c1-c1sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc2c1C(C)C.Cc1cc(CC(C)(C)C)cc(C)c1-c1sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc2c1C(C)C.[Ir].[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/4C37H42NS.C32H33N2S.C13H21F3O2.C13H24O2.C10H15F3O2.C8H11F3O2.C7H9F3O2.5Ir/c4*1-22(2)31-29-15-16-38-33(27-19-26-13-11-12-14-28(26)30(20-27)37(8,9)10)34(29)39-35(31)32-23(3)17-25(18-24(32)4)21-36(5,6)7;1-18(2)26-29-31(35-30(26)27-20(4)13-19(3)14-21(27)5)28(33-17-34-29)23-15-22-11-9-10-12-24(22)25(16-23)32(6,7)8;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-6(2)7(14)5-8(15)9(3,4)10(11,12)13;1-5(2)3-6(12)4-7(13)8(9,10)11;1-4(2)5(11)3-6(12)7(8,9)10;;;;;/h4*11-18,20,22H,21H2,1-10H3;9-14,16-18H,1-8H3;7,9-10,17H,4-6,8H2,1-3H3;9-11,14H,5-8H2,1-4H3;5-6,14H,1-4H3;4-5,12H,3H2,1-2H3;3-4,11H,1-2H3;;;;;/q5*-1
• InChIKey: LYIPKECYFJCUNI-UHFFFAOYSA-N
• XLogP: 70.50
• TPSA: 263.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 41
• Heavy Atoms: 269
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4651.22
LogP ≤ 5	70.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of tetrakis(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-3-propan-2-ylthieno[2,3-c]pyridine);4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-yl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine;3,7-diethyl-6-hydroxynon-5-en-4-one;3,7-diethyl-1,1,1-trifluoro-6-hydroxynon-5-en-4-one;pentakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one;1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one?

The IUPAC name of tetrakis(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-3-propan-2-ylthieno[2,3-c]pyridine);4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-yl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine;3,7-diethyl-6-hydroxynon-5-en-4-one;3,7-diethyl-1,1,1-trifluoro-6-hydroxynon-5-en-4-one;pentakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one;1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one (CID 163571183) is tetrakis(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-3-propan-2-ylthieno[2,3-c]pyridine);4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-yl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine;3,7-diethyl-6-hydroxynon-5-en-4-one;3,7-diethyl-1,1,1-trifluoro-6-hydroxynon-5-en-4-one;pentakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one;1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one.

What is the SMILES notation for tetrakis(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-3-propan-2-ylthieno[2,3-c]pyridine);4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-yl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine;3,7-diethyl-6-hydroxynon-5-en-4-one;3,7-diethyl-1,1,1-trifluoro-6-hydroxynon-5-en-4-one;pentakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one;1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one?

The canonical SMILES for tetrakis(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-3-propan-2-ylthieno[2,3-c]pyridine);4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-yl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine;3,7-diethyl-6-hydroxynon-5-en-4-one;3,7-diethyl-1,1,1-trifluoro-6-hydroxynon-5-en-4-one;pentakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one;1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one is CC(C)C(O)=CC(=O)C(C)(C)C(F)(F)F.CC(C)C(O)=CC(=O)C(F)(F)F.CC(C)CC(O)=CC(=O)C(F)(F)F.CCC(CC(F)(F)F)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1cc(C)c(-c2sc3c(-c4[c-]c5ccccc5c(C(C)(C)C)c4)ncnc3c2C(C)C)c(C)c1.Cc1cc(CC(C)(C)C)cc(C)c1-c1sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc2c1C(C)C.Cc1cc(CC(C)(C)C)cc(C)c1-c1sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc2c1C(C)C.Cc1cc(CC(C)(C)C)cc(C)c1-c1sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc2c1C(C)C.Cc1cc(CC(C)(C)C)cc(C)c1-c1sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc2c1C(C)C.[Ir].[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of tetrakis(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-3-propan-2-ylthieno[2,3-c]pyridine);4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-yl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine;3,7-diethyl-6-hydroxynon-5-en-4-one;3,7-diethyl-1,1,1-trifluoro-6-hydroxynon-5-en-4-one;pentakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one;1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one?

The InChIKey is LYIPKECYFJCUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/4C37H42NS.C32H33N2S.C13H21F3O2.C13H24O2.C10H15F3O2.C8H11F3O2.C7H9F3O2.5Ir/c4*1-22(2)31-29-15-16-38-33(27-19-26-13-11-12-14-28(26)30(20-27)37(8,9)10)34(29)39-35(31)32-23(3)17-25(18-24(32)4)21-36(5,6)7;1-18(2)26-29-31(35-30(26)27-20(4)13-19(3)14-21(27)5)28(33-17-34-29)23-15-22-11-9-10-12-24(22)25(16-23)32(6,7)8;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-6(2)7(14)5-8(15)9(3,4)10(11,12)13;1-5(2)3-6(12)4-7(13)8(9,10)11;1-4(2)5(11)3-6(12)7(8,9)10;;;;;/h4*11-18,20,22H,21H2,1-10H3;9-14,16-18H,1-8H3;7,9-10,17H,4-6,8H2,1-3H3;9-11,14H,5-8H2,1-4H3;5-6,14H,1-4H3;4-5,12H,3H2,1-2H3;3-4,11H,1-2H3;;;;;/q5*-1;;;;;;;;;;.

What are the key properties of tetrakis(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-3-propan-2-ylthieno[2,3-c]pyridine);4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-yl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine;3,7-diethyl-6-hydroxynon-5-en-4-one;3,7-diethyl-1,1,1-trifluoro-6-hydroxynon-5-en-4-one;pentakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one;1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one?

tetrakis(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-3-propan-2-ylthieno[2,3-c]pyridine);4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-yl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine;3,7-diethyl-6-hydroxynon-5-en-4-one;3,7-diethyl-1,1,1-trifluoro-6-hydroxynon-5-en-4-one;pentakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one;1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one has a molecular weight of 4651.22 g/mol, XLogP of 70.50, 41 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-3-propan-2-ylthieno[2,3-c]pyridine);4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-yl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine;3,7-diethyl-6-hydroxynon-5-en-4-one;3,7-diethyl-1,1,1-trifluoro-6-hydroxynon-5-en-4-one;pentakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one;1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one is sourced from PubChem (CID 163571183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).