bis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);tetrakis(iridium);3-(7-methyl-3H-dibenzofuran-3-id-4-yl)-[1]benzofuro[2,3-c]pyridine;3-(7-methyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine;1-(7-methyl-3H-dibenzofuran-3-id-4-yl)-4,7-bis(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine;bis(2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine)

C168H143F9Ir4N6O9S3-6 — CID 163831782

About bis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);tetrakis(iridium);3-(7-methyl-3H-dibenzofuran-3-id-4-yl)-[1]benzofuro[2,3-c]pyridine;3-(7-methyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine;1-(7-methyl-3H-dibenzofuran-3-id-4-yl)-4,7-bis(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine;bis(2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine)

bis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);tetrakis(iridium);3-(7-methyl-3H-dibenzofuran-3-id-4-yl)-[1]benzofuro[2,3-c]pyridine;3-(7-methyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine;1-(7-methyl-3H-dibenzofuran-3-id-4-yl)-4,7-bis(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine;bis(2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine) (PubChem CID 163831782) has the molecular formula C168H143F9Ir4N6O9S3-6 and a molecular weight of 3438.15 g/mol. Its IUPAC name is bis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);tetrakis(iridium);3-(7-methyl-3H-dibenzofuran-3-id-4-yl)-[1]benzofuro[2,3-c]pyridine;3-(7-methyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine;1-(7-methyl-3H-dibenzofuran-3-id-4-yl)-4,7-bis(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine;bis(2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine).

Molecular Properties

• Compound Name: bis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);tetrakis(iridium);3-(7-methyl-3H-dibenzofuran-3-id-4-yl)-[1]benzofuro[2,3-c]pyridine;3-(7-methyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine;1-(7-methyl-3H-dibenzofuran-3-id-4-yl)-4,7-bis(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine;bis(2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine)
• PubChem CID: 163831782
• Molecular Formula: C168H143F9Ir4N6O9S3-6
• Molecular Weight: 3438.15 g/mol
• Exact Mass: 3438.92
• IUPAC Name: bis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);tetrakis(iridium);3-(7-methyl-3H-dibenzofuran-3-id-4-yl)-[1]benzofuro[2,3-c]pyridine;3-(7-methyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine;1-(7-methyl-3H-dibenzofuran-3-id-4-yl)-4,7-bis(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine;bis(2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine)
• 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.Cc1cc(-c2nccc3c2sc2cc(CC(F)(F)F)ccc23)[c-]c2oc3ccccc3c12.Cc1ccc2c(c1)oc1c(-c3cc4c(cn3)oc3ccccc34)[c-]ccc12.Cc1ccc2c(c1)oc1c(-c3cc4c(cn3)sc3ccccc34)[c-]ccc12.Cc1ccc2c(c1)oc1c(-c3ncc(C(F)(F)F)c4c3sc3cc(C(F)(F)F)ccc34)[c-]ccc12.[2H]C([2H])([2H])c1ccc(-c2[c-]cc(C([2H])([2H])[2H])c(-c3ccccc3)c2)nc1.[2H]C([2H])([2H])c1ccc(-c2[c-]cc(C([2H])([2H])[2H])c(-c3ccccc3)c2)nc1.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C26H12F6NOS.C26H15F3NOS.C24H14NO2.C24H14NOS.2C19H16N.2C15H28O2.4Ir/c1-12-5-7-14-15-3-2-4-17(23(15)34-19(14)9-12)22-24-21(18(11-33-22)26(30,31)32)16-8-6-13(25(27,28)29)10-20(16)35-24;1-14-10-16(12-21-23(14)19-4-2-3-5-20(19)31-21)24-25-18(8-9-30-24)17-7-6-15(11-22(17)32-25)13-26(27,28)29;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;1-14-9-10-15-17-6-4-7-18(24(17)26-21(15)11-14)20-12-19-16-5-2-3-8-22(16)27-23(19)13-25-20;2*1-14-8-11-19(20-13-14)17-10-9-15(2)18(12-17)16-6-4-3-5-7-16;2*1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;;;;/h2-3,5-11H,1H3;2-11H,13H2,1H3;2*2-6,8-13H,1H3;2*3-9,11-13H,1-2H3;2*11,16H,7-10H2,1-6H3;;;;/q6*-1;;;;;;/i;;;;2*1D3,2D3
• InChIKey: BHIGKZCXFBHXGD-RNKLQOKTSA-N
• XLogP: 50.13
• TPSA: 217.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 199
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3438.15
LogP ≤ 5	50.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

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 bis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);tetrakis(iridium);3-(7-methyl-3H-dibenzofuran-3-id-4-yl)-[1]benzofuro[2,3-c]pyridine;3-(7-methyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine;1-(7-methyl-3H-dibenzofuran-3-id-4-yl)-4,7-bis(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine;bis(2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine)?

The IUPAC name of bis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);tetrakis(iridium);3-(7-methyl-3H-dibenzofuran-3-id-4-yl)-[1]benzofuro[2,3-c]pyridine;3-(7-methyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine;1-(7-methyl-3H-dibenzofuran-3-id-4-yl)-4,7-bis(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine;bis(2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine) (CID 163831782) is bis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);tetrakis(iridium);3-(7-methyl-3H-dibenzofuran-3-id-4-yl)-[1]benzofuro[2,3-c]pyridine;3-(7-methyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine;1-(7-methyl-3H-dibenzofuran-3-id-4-yl)-4,7-bis(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine;bis(2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine).

What is the SMILES notation for bis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);tetrakis(iridium);3-(7-methyl-3H-dibenzofuran-3-id-4-yl)-[1]benzofuro[2,3-c]pyridine;3-(7-methyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine;1-(7-methyl-3H-dibenzofuran-3-id-4-yl)-4,7-bis(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine;bis(2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine)?

The canonical SMILES for bis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);tetrakis(iridium);3-(7-methyl-3H-dibenzofuran-3-id-4-yl)-[1]benzofuro[2,3-c]pyridine;3-(7-methyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine;1-(7-methyl-3H-dibenzofuran-3-id-4-yl)-4,7-bis(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine;bis(2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine) 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.Cc1cc(-c2nccc3c2sc2cc(CC(F)(F)F)ccc23)[c-]c2oc3ccccc3c12.Cc1ccc2c(c1)oc1c(-c3cc4c(cn3)oc3ccccc34)[c-]ccc12.Cc1ccc2c(c1)oc1c(-c3cc4c(cn3)sc3ccccc34)[c-]ccc12.Cc1ccc2c(c1)oc1c(-c3ncc(C(F)(F)F)c4c3sc3cc(C(F)(F)F)ccc34)[c-]ccc12.[2H]C([2H])([2H])c1ccc(-c2[c-]cc(C([2H])([2H])[2H])c(-c3ccccc3)c2)nc1.[2H]C([2H])([2H])c1ccc(-c2[c-]cc(C([2H])([2H])[2H])c(-c3ccccc3)c2)nc1.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of bis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);tetrakis(iridium);3-(7-methyl-3H-dibenzofuran-3-id-4-yl)-[1]benzofuro[2,3-c]pyridine;3-(7-methyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine;1-(7-methyl-3H-dibenzofuran-3-id-4-yl)-4,7-bis(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine;bis(2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine)?

The InChIKey is BHIGKZCXFBHXGD-RNKLQOKTSA-N. The full InChI is InChI=1S/C26H12F6NOS.C26H15F3NOS.C24H14NO2.C24H14NOS.2C19H16N.2C15H28O2.4Ir/c1-12-5-7-14-15-3-2-4-17(23(15)34-19(14)9-12)22-24-21(18(11-33-22)26(30,31)32)16-8-6-13(25(27,28)29)10-20(16)35-24;1-14-10-16(12-21-23(14)19-4-2-3-5-20(19)31-21)24-25-18(8-9-30-24)17-7-6-15(11-22(17)32-25)13-26(27,28)29;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;1-14-9-10-15-17-6-4-7-18(24(17)26-21(15)11-14)20-12-19-16-5-2-3-8-22(16)27-23(19)13-25-20;2*1-14-8-11-19(20-13-14)17-10-9-15(2)18(12-17)16-6-4-3-5-7-16;2*1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;;;;/h2-3,5-11H,1H3;2-11H,13H2,1H3;2*2-6,8-13H,1H3;2*3-9,11-13H,1-2H3;2*11,16H,7-10H2,1-6H3;;;;/q6*-1;;;;;;/i;;;;2*1D3,2D3;;;;;;.

What are the key properties of bis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);tetrakis(iridium);3-(7-methyl-3H-dibenzofuran-3-id-4-yl)-[1]benzofuro[2,3-c]pyridine;3-(7-methyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine;1-(7-methyl-3H-dibenzofuran-3-id-4-yl)-4,7-bis(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine;bis(2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine)?

bis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);tetrakis(iridium);3-(7-methyl-3H-dibenzofuran-3-id-4-yl)-[1]benzofuro[2,3-c]pyridine;3-(7-methyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine;1-(7-methyl-3H-dibenzofuran-3-id-4-yl)-4,7-bis(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine;bis(2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine) has a molecular weight of 3438.15 g/mol, XLogP of 50.13, 27 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);tetrakis(iridium);3-(7-methyl-3H-dibenzofuran-3-id-4-yl)-[1]benzofuro[2,3-c]pyridine;3-(7-methyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine;1-(7-methyl-3H-dibenzofuran-3-id-4-yl)-4,7-bis(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine;bis(2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine) is sourced from PubChem (CID 163831782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).