4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(3,4-dimethyl-5-phenylthiophen-2-yl)-7-methylthieno[3,2-d]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(5-phenylthiophen-2-yl)thieno[3,2-d]pyrimidine;pentakis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-6-[3,4-dimethyl-5-[4-(2-methylpropyl)phenyl]thiophen-2-yl]-7-methylthieno[3,2-d]pyrimidine;bis(4-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,4-dimethyl-5-phenylthiophen-2-yl)-7-methylthieno[3,2-d]pyrimidine);pentakis(iridium)

C224H271Ir5N10O10S10-5 — CID 163672860

About 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(3,4-dimethyl-5-phenylthiophen-2-yl)-7-methylthieno[3,2-d]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(5-phenylthiophen-2-yl)thieno[3,2-d]pyrimidine;pentakis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-6-[3,4-dimethyl-5-[4-(2-methylpropyl)phenyl]thiophen-2-yl]-7-methylthieno[3,2-d]pyrimidine;bis(4-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,4-dimethyl-5-phenylthiophen-2-yl)-7-methylthieno[3,2-d]pyrimidine);pentakis(iridium)

4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(3,4-dimethyl-5-phenylthiophen-2-yl)-7-methylthieno[3,2-d]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(5-phenylthiophen-2-yl)thieno[3,2-d]pyrimidine;pentakis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-6-[3,4-dimethyl-5-[4-(2-methylpropyl)phenyl]thiophen-2-yl]-7-methylthieno[3,2-d]pyrimidine;bis(4-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,4-dimethyl-5-phenylthiophen-2-yl)-7-methylthieno[3,2-d]pyrimidine);pentakis(iridium) (PubChem CID 163672860) has the molecular formula C224H271Ir5N10O10S10-5 and a molecular weight of 4545.45 g/mol. Its IUPAC name is 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(3,4-dimethyl-5-phenylthiophen-2-yl)-7-methylthieno[3,2-d]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(5-phenylthiophen-2-yl)thieno[3,2-d]pyrimidine;pentakis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-6-[3,4-dimethyl-5-[4-(2-methylpropyl)phenyl]thiophen-2-yl]-7-methylthieno[3,2-d]pyrimidine;bis(4-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,4-dimethyl-5-phenylthiophen-2-yl)-7-methylthieno[3,2-d]pyrimidine);pentakis(iridium).

Molecular Properties

• Compound Name: 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(3,4-dimethyl-5-phenylthiophen-2-yl)-7-methylthieno[3,2-d]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(5-phenylthiophen-2-yl)thieno[3,2-d]pyrimidine;pentakis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-6-[3,4-dimethyl-5-[4-(2-methylpropyl)phenyl]thiophen-2-yl]-7-methylthieno[3,2-d]pyrimidine;bis(4-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,4-dimethyl-5-phenylthiophen-2-yl)-7-methylthieno[3,2-d]pyrimidine);pentakis(iridium)
• PubChem CID: 163672860
• Molecular Formula: C224H271Ir5N10O10S10-5
• Molecular Weight: 4545.45 g/mol
• Exact Mass: 4545.64
• IUPAC Name: 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(3,4-dimethyl-5-phenylthiophen-2-yl)-7-methylthieno[3,2-d]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(5-phenylthiophen-2-yl)thieno[3,2-d]pyrimidine;pentakis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-6-[3,4-dimethyl-5-[4-(2-methylpropyl)phenyl]thiophen-2-yl]-7-methylthieno[3,2-d]pyrimidine;bis(4-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,4-dimethyl-5-phenylthiophen-2-yl)-7-methylthieno[3,2-d]pyrimidine);pentakis(iridium)
• SMILES: CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.Cc1[c-]c(-c2ncnc3c(C)c(-c4sc(-c5ccc(CC(C)C)cc5)c(C)c4C)sc23)cc(C)c1.Cc1[c-]c(-c2ncnc3c(C)c(-c4sc(-c5ccccc5)c(C)c4C)sc23)cc(C)c1.Cc1[c-]c(-c2ncnc3c(C)c(-c4sc(-c5ccccc5)c(C)c4C)sc23)cc(C)c1.Cc1c(-c2ccc(-c3ccccc3)s2)sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)ncnc12.Cc1c(-c2ccccc2)sc(-c2sc3c(-c4[c-]c5ccccc5c(C(C)(C)C)c4)ncnc3c2C)c1C.[Ir].[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C33H29N2S2.C31H25N2S2.C31H31N2S2.2C27H23N2S2.5C15H28O2.5Ir/c1-19-20(2)30(36-29(19)22-12-8-7-9-13-22)31-21(3)27-32(37-31)28(35-18-34-27)24-16-23-14-10-11-15-25(23)26(17-24)33(4,5)6;1-19-27-30(35-29(19)26-15-14-25(34-26)20-10-6-5-7-11-20)28(33-18-32-27)22-16-21-12-8-9-13-23(21)24(17-22)31(2,3)4;1-17(2)12-23-8-10-24(11-9-23)28-20(5)21(6)29(34-28)30-22(7)26-31(35-30)27(33-16-32-26)25-14-18(3)13-19(4)15-25;2*1-15-11-16(2)13-21(12-15)23-27-22(28-14-29-23)19(5)26(31-27)25-18(4)17(3)24(30-25)20-9-7-6-8-10-20;5*1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;;;;;/h7-15,17-18H,1-6H3;5-15,17-18H,1-4H3;8-11,13-14,16-17H,12H2,1-7H3;2*6-12,14H,1-5H3;5*11,16H,7-10H2,1-6H3;;;;;/q5*-1
• InChIKey: LMVCRRAAJLAONZ-UHFFFAOYSA-N
• XLogP: 67.97
• TPSA: 315.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 52
• Heavy Atoms: 259
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4545.45
LogP ≤ 5	67.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(3,4-dimethyl-5-phenylthiophen-2-yl)-7-methylthieno[3,2-d]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(5-phenylthiophen-2-yl)thieno[3,2-d]pyrimidine;pentakis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-6-[3,4-dimethyl-5-[4-(2-methylpropyl)phenyl]thiophen-2-yl]-7-methylthieno[3,2-d]pyrimidine;bis(4-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,4-dimethyl-5-phenylthiophen-2-yl)-7-methylthieno[3,2-d]pyrimidine);pentakis(iridium)?

The IUPAC name of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(3,4-dimethyl-5-phenylthiophen-2-yl)-7-methylthieno[3,2-d]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(5-phenylthiophen-2-yl)thieno[3,2-d]pyrimidine;pentakis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-6-[3,4-dimethyl-5-[4-(2-methylpropyl)phenyl]thiophen-2-yl]-7-methylthieno[3,2-d]pyrimidine;bis(4-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,4-dimethyl-5-phenylthiophen-2-yl)-7-methylthieno[3,2-d]pyrimidine);pentakis(iridium) (CID 163672860) is 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(3,4-dimethyl-5-phenylthiophen-2-yl)-7-methylthieno[3,2-d]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(5-phenylthiophen-2-yl)thieno[3,2-d]pyrimidine;pentakis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-6-[3,4-dimethyl-5-[4-(2-methylpropyl)phenyl]thiophen-2-yl]-7-methylthieno[3,2-d]pyrimidine;bis(4-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,4-dimethyl-5-phenylthiophen-2-yl)-7-methylthieno[3,2-d]pyrimidine);pentakis(iridium).

What is the SMILES notation for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(3,4-dimethyl-5-phenylthiophen-2-yl)-7-methylthieno[3,2-d]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(5-phenylthiophen-2-yl)thieno[3,2-d]pyrimidine;pentakis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-6-[3,4-dimethyl-5-[4-(2-methylpropyl)phenyl]thiophen-2-yl]-7-methylthieno[3,2-d]pyrimidine;bis(4-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,4-dimethyl-5-phenylthiophen-2-yl)-7-methylthieno[3,2-d]pyrimidine);pentakis(iridium)?

The canonical SMILES for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(3,4-dimethyl-5-phenylthiophen-2-yl)-7-methylthieno[3,2-d]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(5-phenylthiophen-2-yl)thieno[3,2-d]pyrimidine;pentakis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-6-[3,4-dimethyl-5-[4-(2-methylpropyl)phenyl]thiophen-2-yl]-7-methylthieno[3,2-d]pyrimidine;bis(4-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,4-dimethyl-5-phenylthiophen-2-yl)-7-methylthieno[3,2-d]pyrimidine);pentakis(iridium) is CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.Cc1[c-]c(-c2ncnc3c(C)c(-c4sc(-c5ccc(CC(C)C)cc5)c(C)c4C)sc23)cc(C)c1.Cc1[c-]c(-c2ncnc3c(C)c(-c4sc(-c5ccccc5)c(C)c4C)sc23)cc(C)c1.Cc1[c-]c(-c2ncnc3c(C)c(-c4sc(-c5ccccc5)c(C)c4C)sc23)cc(C)c1.Cc1c(-c2ccc(-c3ccccc3)s2)sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)ncnc12.Cc1c(-c2ccccc2)sc(-c2sc3c(-c4[c-]c5ccccc5c(C(C)(C)C)c4)ncnc3c2C)c1C.[Ir].[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(3,4-dimethyl-5-phenylthiophen-2-yl)-7-methylthieno[3,2-d]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(5-phenylthiophen-2-yl)thieno[3,2-d]pyrimidine;pentakis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-6-[3,4-dimethyl-5-[4-(2-methylpropyl)phenyl]thiophen-2-yl]-7-methylthieno[3,2-d]pyrimidine;bis(4-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,4-dimethyl-5-phenylthiophen-2-yl)-7-methylthieno[3,2-d]pyrimidine);pentakis(iridium)?

The InChIKey is LMVCRRAAJLAONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N2S2.C31H25N2S2.C31H31N2S2.2C27H23N2S2.5C15H28O2.5Ir/c1-19-20(2)30(36-29(19)22-12-8-7-9-13-22)31-21(3)27-32(37-31)28(35-18-34-27)24-16-23-14-10-11-15-25(23)26(17-24)33(4,5)6;1-19-27-30(35-29(19)26-15-14-25(34-26)20-10-6-5-7-11-20)28(33-18-32-27)22-16-21-12-8-9-13-23(21)24(17-22)31(2,3)4;1-17(2)12-23-8-10-24(11-9-23)28-20(5)21(6)29(34-28)30-22(7)26-31(35-30)27(33-16-32-26)25-14-18(3)13-19(4)15-25;2*1-15-11-16(2)13-21(12-15)23-27-22(28-14-29-23)19(5)26(31-27)25-18(4)17(3)24(30-25)20-9-7-6-8-10-20;5*1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;;;;;/h7-15,17-18H,1-6H3;5-15,17-18H,1-4H3;8-11,13-14,16-17H,12H2,1-7H3;2*6-12,14H,1-5H3;5*11,16H,7-10H2,1-6H3;;;;;/q5*-1;;;;;;;;;;.

What are the key properties of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(3,4-dimethyl-5-phenylthiophen-2-yl)-7-methylthieno[3,2-d]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(5-phenylthiophen-2-yl)thieno[3,2-d]pyrimidine;pentakis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-6-[3,4-dimethyl-5-[4-(2-methylpropyl)phenyl]thiophen-2-yl]-7-methylthieno[3,2-d]pyrimidine;bis(4-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,4-dimethyl-5-phenylthiophen-2-yl)-7-methylthieno[3,2-d]pyrimidine);pentakis(iridium)?

4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(3,4-dimethyl-5-phenylthiophen-2-yl)-7-methylthieno[3,2-d]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(5-phenylthiophen-2-yl)thieno[3,2-d]pyrimidine;pentakis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-6-[3,4-dimethyl-5-[4-(2-methylpropyl)phenyl]thiophen-2-yl]-7-methylthieno[3,2-d]pyrimidine;bis(4-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,4-dimethyl-5-phenylthiophen-2-yl)-7-methylthieno[3,2-d]pyrimidine);pentakis(iridium) has a molecular weight of 4545.45 g/mol, XLogP of 67.97, 52 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(3,4-dimethyl-5-phenylthiophen-2-yl)-7-methylthieno[3,2-d]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(5-phenylthiophen-2-yl)thieno[3,2-d]pyrimidine;pentakis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-6-[3,4-dimethyl-5-[4-(2-methylpropyl)phenyl]thiophen-2-yl]-7-methylthieno[3,2-d]pyrimidine;bis(4-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,4-dimethyl-5-phenylthiophen-2-yl)-7-methylthieno[3,2-d]pyrimidine);pentakis(iridium) is sourced from PubChem (CID 163672860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).