bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-methyl-7-(4,4,4-trifluorobutyl)thieno[3,2-d]pyrimidine);4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine;bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine);4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-ylthieno[3,2-d]pyrimidine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);hexakis(iridium);bis(1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one

C207H240F24Ir6N12O12S6-6 — CID 158775081

About bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-methyl-7-(4,4,4-trifluorobutyl)thieno[3,2-d]pyrimidine);4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine;bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine);4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-ylthieno[3,2-d]pyrimidine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);hexakis(iridium);bis(1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one

bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-methyl-7-(4,4,4-trifluorobutyl)thieno[3,2-d]pyrimidine);4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine;bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine);4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-ylthieno[3,2-d]pyrimidine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);hexakis(iridium);bis(1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one (PubChem CID 158775081) has the molecular formula C207H240F24Ir6N12O12S6-6 and a molecular weight of 4889.93 g/mol. Its IUPAC name is bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-methyl-7-(4,4,4-trifluorobutyl)thieno[3,2-d]pyrimidine);4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine;bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine);4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-ylthieno[3,2-d]pyrimidine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);hexakis(iridium);bis(1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one.

Molecular Properties

• Compound Name: bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-methyl-7-(4,4,4-trifluorobutyl)thieno[3,2-d]pyrimidine);4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine;bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine);4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-ylthieno[3,2-d]pyrimidine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);hexakis(iridium);bis(1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one
• PubChem CID: 158775081
• Molecular Formula: C207H240F24Ir6N12O12S6-6
• Molecular Weight: 4889.93 g/mol
• Exact Mass: 4891.43
• IUPAC Name: bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-methyl-7-(4,4,4-trifluorobutyl)thieno[3,2-d]pyrimidine);4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine;bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine);4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-ylthieno[3,2-d]pyrimidine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);hexakis(iridium);bis(1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one
• SMILES: CC(C)C(=O)C=C(O)C(F)(F)F.CC(C)C(O)=CC(=O)C(F)(F)F.CC(C)C(O)=CC(=O)C(F)(F)F.CC(C)c1csc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)ncnc12.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1c(CC(C)(C)C(F)(F)F)sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)ncnc12.Cc1c(CCC(F)(F)F)sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)ncnc12.Cc1c(CCC(F)(F)F)sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)ncnc12.Cc1sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)ncnc2c1CCCC(F)(F)F.Cc1sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)ncnc2c1CCCC(F)(F)F.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C26H26F3N2S.2C25H24F3N2S.2C24H22F3N2S.C23H23N2S.3C13H24O2.3C7H9F3O2.6Ir/c1-15-20(13-25(5,6)26(27,28)29)32-23-21(15)30-14-31-22(23)17-11-16-9-7-8-10-18(16)19(12-17)24(2,3)4;2*1-15-18(10-7-11-25(26,27)28)22-23(31-15)21(29-14-30-22)17-12-16-8-5-6-9-19(16)20(13-17)24(2,3)4;2*1-14-19(9-10-24(25,26)27)30-22-20(14)28-13-29-21(22)16-11-15-7-5-6-8-17(15)18(12-16)23(2,3)4;1-14(2)18-12-26-22-20(24-13-25-21(18)22)16-10-15-8-6-7-9-17(15)19(11-16)23(3,4)5;3*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;3*1-4(2)5(11)3-6(12)7(8,9)10;;;;;;/h7-10,12,14H,13H2,1-6H3;2*5-6,8-9,13-14H,7,10-11H2,1-4H3;2*5-8,12-13H,9-10H2,1-4H3;6-9,11-14H,1-5H3;3*9-11,14H,5-8H2,1-4H3;3-4,12H,1-2H3;2*3-4,11H,1-2H3;;;;;;/q6*-1
• InChIKey: LGHQTMIYAJHMLL-UHFFFAOYSA-N
• XLogP: 63.45
• TPSA: 378.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 46
• Heavy Atoms: 267
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4889.93
LogP ≤ 5	63.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-methyl-7-(4,4,4-trifluorobutyl)thieno[3,2-d]pyrimidine);4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine;bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine);4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-ylthieno[3,2-d]pyrimidine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);hexakis(iridium);bis(1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one?

The IUPAC name of bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-methyl-7-(4,4,4-trifluorobutyl)thieno[3,2-d]pyrimidine);4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine;bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine);4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-ylthieno[3,2-d]pyrimidine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);hexakis(iridium);bis(1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one (CID 158775081) is bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-methyl-7-(4,4,4-trifluorobutyl)thieno[3,2-d]pyrimidine);4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine;bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine);4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-ylthieno[3,2-d]pyrimidine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);hexakis(iridium);bis(1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one.

What is the SMILES notation for bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-methyl-7-(4,4,4-trifluorobutyl)thieno[3,2-d]pyrimidine);4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine;bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine);4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-ylthieno[3,2-d]pyrimidine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);hexakis(iridium);bis(1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one?

The canonical SMILES for bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-methyl-7-(4,4,4-trifluorobutyl)thieno[3,2-d]pyrimidine);4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine;bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine);4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-ylthieno[3,2-d]pyrimidine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);hexakis(iridium);bis(1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one is CC(C)C(=O)C=C(O)C(F)(F)F.CC(C)C(O)=CC(=O)C(F)(F)F.CC(C)C(O)=CC(=O)C(F)(F)F.CC(C)c1csc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)ncnc12.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1c(CC(C)(C)C(F)(F)F)sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)ncnc12.Cc1c(CCC(F)(F)F)sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)ncnc12.Cc1c(CCC(F)(F)F)sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)ncnc12.Cc1sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)ncnc2c1CCCC(F)(F)F.Cc1sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)ncnc2c1CCCC(F)(F)F.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-methyl-7-(4,4,4-trifluorobutyl)thieno[3,2-d]pyrimidine);4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine;bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine);4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-ylthieno[3,2-d]pyrimidine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);hexakis(iridium);bis(1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one?

The InChIKey is LGHQTMIYAJHMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N2S.2C25H24F3N2S.2C24H22F3N2S.C23H23N2S.3C13H24O2.3C7H9F3O2.6Ir/c1-15-20(13-25(5,6)26(27,28)29)32-23-21(15)30-14-31-22(23)17-11-16-9-7-8-10-18(16)19(12-17)24(2,3)4;2*1-15-18(10-7-11-25(26,27)28)22-23(31-15)21(29-14-30-22)17-12-16-8-5-6-9-19(16)20(13-17)24(2,3)4;2*1-14-19(9-10-24(25,26)27)30-22-20(14)28-13-29-21(22)16-11-15-7-5-6-8-17(15)18(12-16)23(2,3)4;1-14(2)18-12-26-22-20(24-13-25-21(18)22)16-10-15-8-6-7-9-17(15)19(11-16)23(3,4)5;3*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;3*1-4(2)5(11)3-6(12)7(8,9)10;;;;;;/h7-10,12,14H,13H2,1-6H3;2*5-6,8-9,13-14H,7,10-11H2,1-4H3;2*5-8,12-13H,9-10H2,1-4H3;6-9,11-14H,1-5H3;3*9-11,14H,5-8H2,1-4H3;3-4,12H,1-2H3;2*3-4,11H,1-2H3;;;;;;/q6*-1;;;;;;;;;;;;.

What are the key properties of bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-methyl-7-(4,4,4-trifluorobutyl)thieno[3,2-d]pyrimidine);4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine;bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine);4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-ylthieno[3,2-d]pyrimidine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);hexakis(iridium);bis(1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one?

bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-methyl-7-(4,4,4-trifluorobutyl)thieno[3,2-d]pyrimidine);4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine;bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine);4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-ylthieno[3,2-d]pyrimidine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);hexakis(iridium);bis(1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one has a molecular weight of 4889.93 g/mol, XLogP of 63.45, 46 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-methyl-7-(4,4,4-trifluorobutyl)thieno[3,2-d]pyrimidine);4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine;bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine);4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-ylthieno[3,2-d]pyrimidine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);hexakis(iridium);bis(1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one is sourced from PubChem (CID 158775081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).