5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);pentakis(iridium);3-(7-methyl-3H-dibenzofuran-3-id-4-yl)-[1]benzofuro[2,3-c]pyridine;1-(1-methyl-2H-dibenzofuran-2-id-3-yl)-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;7-(2-methylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine;7-(2-methylpropyl)-1-(4,9,9-trimethyl-3H-fluoren-3-id-2-yl)-[1]benzothiolo[2,3-c]pyridine;7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine

C219H235F3Ir5N6O13S4-6 — CID 163901679

About 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);pentakis(iridium);3-(7-methyl-3H-dibenzofuran-3-id-4-yl)-[1]benzofuro[2,3-c]pyridine;1-(1-methyl-2H-dibenzofuran-2-id-3-yl)-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;7-(2-methylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine;7-(2-methylpropyl)-1-(4,9,9-trimethyl-3H-fluoren-3-id-2-yl)-[1]benzothiolo[2,3-c]pyridine;7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine

5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);pentakis(iridium);3-(7-methyl-3H-dibenzofuran-3-id-4-yl)-[1]benzofuro[2,3-c]pyridine;1-(1-methyl-2H-dibenzofuran-2-id-3-yl)-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;7-(2-methylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine;7-(2-methylpropyl)-1-(4,9,9-trimethyl-3H-fluoren-3-id-2-yl)-[1]benzothiolo[2,3-c]pyridine;7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine (PubChem CID 163901679) has the molecular formula C219H235F3Ir5N6O13S4-6 and a molecular weight of 4310.70 g/mol. Its IUPAC name is 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);pentakis(iridium);3-(7-methyl-3H-dibenzofuran-3-id-4-yl)-[1]benzofuro[2,3-c]pyridine;1-(1-methyl-2H-dibenzofuran-2-id-3-yl)-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;7-(2-methylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine;7-(2-methylpropyl)-1-(4,9,9-trimethyl-3H-fluoren-3-id-2-yl)-[1]benzothiolo[2,3-c]pyridine;7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

• Compound Name: 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);pentakis(iridium);3-(7-methyl-3H-dibenzofuran-3-id-4-yl)-[1]benzofuro[2,3-c]pyridine;1-(1-methyl-2H-dibenzofuran-2-id-3-yl)-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;7-(2-methylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine;7-(2-methylpropyl)-1-(4,9,9-trimethyl-3H-fluoren-3-id-2-yl)-[1]benzothiolo[2,3-c]pyridine;7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine
• PubChem CID: 163901679
• Molecular Formula: C219H235F3Ir5N6O13S4-6
• Molecular Weight: 4310.70 g/mol
• Exact Mass: 4311.52
• IUPAC Name: 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);pentakis(iridium);3-(7-methyl-3H-dibenzofuran-3-id-4-yl)-[1]benzofuro[2,3-c]pyridine;1-(1-methyl-2H-dibenzofuran-2-id-3-yl)-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;7-(2-methylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine;7-(2-methylpropyl)-1-(4,9,9-trimethyl-3H-fluoren-3-id-2-yl)-[1]benzothiolo[2,3-c]pyridine;7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine
• SMILES: 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.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2nccc3c2sc2cc(CC(C)(C)C(F)(F)F)ccc23)c2oc3cc(C)cc(C)c3c2c1.Cc1[c-]c(-c2nccc3c2sc2cc(CC(C)C)ccc23)c2oc3cc(C)cc(C)c3c2c1.Cc1[c-]c(-c2nccc3c2sc2cc(CC(C)C)ccc23)cc2c1-c1ccccc1C2(C)C.Cc1[c-]c(-c2nccc3c2sc2cc(CC(C)C)ccc23)cc2oc3ccccc3c12.Cc1ccc2c(c1)oc1c(-c3cc4c(cn3)oc3ccccc34)[c-]ccc12.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1-c1ccccc1.[Ir].[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C31H25F3NOS.C31H28NS.C30H26NOS.C28H22NOS.C24H14NO2.C23H24N.4C13H24O2.5Ir/c1-16-10-18(3)26-22-11-17(2)12-23(28(22)36-24(26)13-16)27-29-21(8-9-35-27)20-7-6-19(14-25(20)37-29)15-30(4,5)31(32,33)34;1-18(2)14-20-10-11-22-23-12-13-32-29(30(23)33-27(22)16-20)21-15-19(3)28-24-8-6-7-9-25(24)31(4,5)26(28)17-21;1-16(2)10-20-6-7-21-22-8-9-31-28(30(22)33-26(21)15-20)24-13-18(4)12-23-27-19(5)11-17(3)14-25(27)32-29(23)24;1-16(2)12-18-8-9-20-21-10-11-29-27(28(21)31-25(20)14-18)19-13-17(3)26-22-6-4-5-7-23(22)30-24(26)15-19;1-14-9-10-16-17-6-4-7-18(24(17)27-22(16)11-14)20-12-19-15-5-2-3-8-21(15)26-23(19)13-25-20;1-17-10-12-20(14-21(17)19-8-6-5-7-9-19)22-13-11-18(16-24-22)15-23(2,3)4;4*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;;;/h6-11,13-14H,15H2,1-5H3;6-13,16-18H,14H2,1-5H3;6-9,11-12,14-16H,10H2,1-5H3;4-11,14-16H,12H2,1-3H3;2-6,8-13H,1H3;5-11,13-14,16H,15H2,1-4H3;4*9-11,14H,5-8H2,1-4H3;;;;;/q6*-1;;;;;;;;;/i;;;;;1D3,15D2
• InChIKey: SLGQJCIABNXZFJ-INQLZHEXSA-N
• XLogP: 64.10
• TPSA: 292.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 45
• Heavy Atoms: 250
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4310.70
LogP ≤ 5	64.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);pentakis(iridium);3-(7-methyl-3H-dibenzofuran-3-id-4-yl)-[1]benzofuro[2,3-c]pyridine;1-(1-methyl-2H-dibenzofuran-2-id-3-yl)-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;7-(2-methylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine;7-(2-methylpropyl)-1-(4,9,9-trimethyl-3H-fluoren-3-id-2-yl)-[1]benzothiolo[2,3-c]pyridine;7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine?

The IUPAC name of 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);pentakis(iridium);3-(7-methyl-3H-dibenzofuran-3-id-4-yl)-[1]benzofuro[2,3-c]pyridine;1-(1-methyl-2H-dibenzofuran-2-id-3-yl)-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;7-(2-methylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine;7-(2-methylpropyl)-1-(4,9,9-trimethyl-3H-fluoren-3-id-2-yl)-[1]benzothiolo[2,3-c]pyridine;7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine (CID 163901679) is 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);pentakis(iridium);3-(7-methyl-3H-dibenzofuran-3-id-4-yl)-[1]benzofuro[2,3-c]pyridine;1-(1-methyl-2H-dibenzofuran-2-id-3-yl)-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;7-(2-methylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine;7-(2-methylpropyl)-1-(4,9,9-trimethyl-3H-fluoren-3-id-2-yl)-[1]benzothiolo[2,3-c]pyridine;7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine.

What is the SMILES notation for 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);pentakis(iridium);3-(7-methyl-3H-dibenzofuran-3-id-4-yl)-[1]benzofuro[2,3-c]pyridine;1-(1-methyl-2H-dibenzofuran-2-id-3-yl)-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;7-(2-methylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine;7-(2-methylpropyl)-1-(4,9,9-trimethyl-3H-fluoren-3-id-2-yl)-[1]benzothiolo[2,3-c]pyridine;7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine?

The canonical SMILES for 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);pentakis(iridium);3-(7-methyl-3H-dibenzofuran-3-id-4-yl)-[1]benzofuro[2,3-c]pyridine;1-(1-methyl-2H-dibenzofuran-2-id-3-yl)-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;7-(2-methylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine;7-(2-methylpropyl)-1-(4,9,9-trimethyl-3H-fluoren-3-id-2-yl)-[1]benzothiolo[2,3-c]pyridine;7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine is 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.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2nccc3c2sc2cc(CC(C)(C)C(F)(F)F)ccc23)c2oc3cc(C)cc(C)c3c2c1.Cc1[c-]c(-c2nccc3c2sc2cc(CC(C)C)ccc23)c2oc3cc(C)cc(C)c3c2c1.Cc1[c-]c(-c2nccc3c2sc2cc(CC(C)C)ccc23)cc2c1-c1ccccc1C2(C)C.Cc1[c-]c(-c2nccc3c2sc2cc(CC(C)C)ccc23)cc2oc3ccccc3c12.Cc1ccc2c(c1)oc1c(-c3cc4c(cn3)oc3ccccc34)[c-]ccc12.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1-c1ccccc1.[Ir].[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);pentakis(iridium);3-(7-methyl-3H-dibenzofuran-3-id-4-yl)-[1]benzofuro[2,3-c]pyridine;1-(1-methyl-2H-dibenzofuran-2-id-3-yl)-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;7-(2-methylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine;7-(2-methylpropyl)-1-(4,9,9-trimethyl-3H-fluoren-3-id-2-yl)-[1]benzothiolo[2,3-c]pyridine;7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine?

The InChIKey is SLGQJCIABNXZFJ-INQLZHEXSA-N. The full InChI is InChI=1S/C31H25F3NOS.C31H28NS.C30H26NOS.C28H22NOS.C24H14NO2.C23H24N.4C13H24O2.5Ir/c1-16-10-18(3)26-22-11-17(2)12-23(28(22)36-24(26)13-16)27-29-21(8-9-35-27)20-7-6-19(14-25(20)37-29)15-30(4,5)31(32,33)34;1-18(2)14-20-10-11-22-23-12-13-32-29(30(23)33-27(22)16-20)21-15-19(3)28-24-8-6-7-9-25(24)31(4,5)26(28)17-21;1-16(2)10-20-6-7-21-22-8-9-31-28(30(22)33-26(21)15-20)24-13-18(4)12-23-27-19(5)11-17(3)14-25(27)32-29(23)24;1-16(2)12-18-8-9-20-21-10-11-29-27(28(21)31-25(20)14-18)19-13-17(3)26-22-6-4-5-7-23(22)30-24(26)15-19;1-14-9-10-16-17-6-4-7-18(24(17)27-22(16)11-14)20-12-19-15-5-2-3-8-21(15)26-23(19)13-25-20;1-17-10-12-20(14-21(17)19-8-6-5-7-9-19)22-13-11-18(16-24-22)15-23(2,3)4;4*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;;;/h6-11,13-14H,15H2,1-5H3;6-13,16-18H,14H2,1-5H3;6-9,11-12,14-16H,10H2,1-5H3;4-11,14-16H,12H2,1-3H3;2-6,8-13H,1H3;5-11,13-14,16H,15H2,1-4H3;4*9-11,14H,5-8H2,1-4H3;;;;;/q6*-1;;;;;;;;;/i;;;;;1D3,15D2;;;;;;;;;.

What are the key properties of 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);pentakis(iridium);3-(7-methyl-3H-dibenzofuran-3-id-4-yl)-[1]benzofuro[2,3-c]pyridine;1-(1-methyl-2H-dibenzofuran-2-id-3-yl)-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;7-(2-methylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine;7-(2-methylpropyl)-1-(4,9,9-trimethyl-3H-fluoren-3-id-2-yl)-[1]benzothiolo[2,3-c]pyridine;7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine?

5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);pentakis(iridium);3-(7-methyl-3H-dibenzofuran-3-id-4-yl)-[1]benzofuro[2,3-c]pyridine;1-(1-methyl-2H-dibenzofuran-2-id-3-yl)-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;7-(2-methylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine;7-(2-methylpropyl)-1-(4,9,9-trimethyl-3H-fluoren-3-id-2-yl)-[1]benzothiolo[2,3-c]pyridine;7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 4310.70 g/mol, XLogP of 64.10, 45 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);pentakis(iridium);3-(7-methyl-3H-dibenzofuran-3-id-4-yl)-[1]benzofuro[2,3-c]pyridine;1-(1-methyl-2H-dibenzofuran-2-id-3-yl)-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;7-(2-methylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine;7-(2-methylpropyl)-1-(4,9,9-trimethyl-3H-fluoren-3-id-2-yl)-[1]benzothiolo[2,3-c]pyridine;7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 163901679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).