lithium;bis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline;5-(3,5-dimethylbenzene-6-id-1-yl)-2-(2,2-dimethylpropyl)thieno[2,3-g]isoquinoline;9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-(4-phenylphenyl)carbazole;bis(iridium);methane;quinolin-1-ium-8-olate

C127H141Ir2LiN7O5S2- — CID 157316236

About lithium;bis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline;5-(3,5-dimethylbenzene-6-id-1-yl)-2-(2,2-dimethylpropyl)thieno[2,3-g]isoquinoline;9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-(4-phenylphenyl)carbazole;bis(iridium);methane;quinolin-1-ium-8-olate

lithium;bis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline;5-(3,5-dimethylbenzene-6-id-1-yl)-2-(2,2-dimethylpropyl)thieno[2,3-g]isoquinoline;9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-(4-phenylphenyl)carbazole;bis(iridium);methane;quinolin-1-ium-8-olate (PubChem CID 157316236) has the molecular formula C127H141Ir2LiN7O5S2- and a molecular weight of 2301.08 g/mol. Its IUPAC name is lithium;bis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline;5-(3,5-dimethylbenzene-6-id-1-yl)-2-(2,2-dimethylpropyl)thieno[2,3-g]isoquinoline;9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-(4-phenylphenyl)carbazole;bis(iridium);methane;quinolin-1-ium-8-olate.

Molecular Properties

• Compound Name: lithium;bis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline;5-(3,5-dimethylbenzene-6-id-1-yl)-2-(2,2-dimethylpropyl)thieno[2,3-g]isoquinoline;9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-(4-phenylphenyl)carbazole;bis(iridium);methane;quinolin-1-ium-8-olate
• PubChem CID: 157316236
• Molecular Formula: C127H141Ir2LiN7O5S2-
• Molecular Weight: 2301.08 g/mol
• Exact Mass: 2300.99
• IUPAC Name: lithium;bis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline;5-(3,5-dimethylbenzene-6-id-1-yl)-2-(2,2-dimethylpropyl)thieno[2,3-g]isoquinoline;9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-(4-phenylphenyl)carbazole;bis(iridium);methane;quinolin-1-ium-8-olate
• SMILES: C.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(-c2nccc3c2ccc2c(CC(C)(C)C)csc23)cc(C)c1.Cc1[c-]c(-c2nccc3cc4sc(CC(C)(C)C)cc4cc23)cc(C)c1.[Ir].[Ir].[Li+].[O-]c1cccc2ccc[nH+]c12.c1ccc(-c2ccc(-c3cccc4c5ccccc5n(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c34)cc2)cc1
• InChI: InChI=1S/C39H26N4.2C24H24NS.2C15H28O2.C9H7NO.CH4.2Ir.Li/c1-4-13-27(14-5-1)28-23-25-29(26-24-28)32-20-12-21-34-33-19-10-11-22-35(33)43(36(32)34)39-41-37(30-15-6-2-7-16-30)40-38(42-39)31-17-8-3-9-18-31;1-15-8-16(2)10-19(9-15)23-21-12-18-11-20(14-24(3,4)5)26-22(18)13-17(21)6-7-25-23;1-15-10-16(2)12-17(11-15)22-20-7-6-19-18(13-24(3,4)5)14-26-23(19)21(20)8-9-25-22;2*1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;11-8-5-1-3-7-4-2-6-10-9(7)8;;;;/h1-26H;6-9,11-13H,14H2,1-5H3;6-11,14H,13H2,1-5H3;2*11,16H,7-10H2,1-6H3;1-6,11H;1H4;;;/q;2*-1;;;;;;;+1
• InChIKey: XKGCEHJLZJOLBC-UHFFFAOYSA-N
• XLogP: 31.54
• TPSA: 181.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2301.08
LogP ≤ 5	31.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 lithium;bis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline;5-(3,5-dimethylbenzene-6-id-1-yl)-2-(2,2-dimethylpropyl)thieno[2,3-g]isoquinoline;9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-(4-phenylphenyl)carbazole;bis(iridium);methane;quinolin-1-ium-8-olate?

The IUPAC name of lithium;bis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline;5-(3,5-dimethylbenzene-6-id-1-yl)-2-(2,2-dimethylpropyl)thieno[2,3-g]isoquinoline;9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-(4-phenylphenyl)carbazole;bis(iridium);methane;quinolin-1-ium-8-olate (CID 157316236) is lithium;bis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline;5-(3,5-dimethylbenzene-6-id-1-yl)-2-(2,2-dimethylpropyl)thieno[2,3-g]isoquinoline;9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-(4-phenylphenyl)carbazole;bis(iridium);methane;quinolin-1-ium-8-olate.

What is the SMILES notation for lithium;bis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline;5-(3,5-dimethylbenzene-6-id-1-yl)-2-(2,2-dimethylpropyl)thieno[2,3-g]isoquinoline;9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-(4-phenylphenyl)carbazole;bis(iridium);methane;quinolin-1-ium-8-olate?

The canonical SMILES for lithium;bis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline;5-(3,5-dimethylbenzene-6-id-1-yl)-2-(2,2-dimethylpropyl)thieno[2,3-g]isoquinoline;9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-(4-phenylphenyl)carbazole;bis(iridium);methane;quinolin-1-ium-8-olate is C.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(-c2nccc3c2ccc2c(CC(C)(C)C)csc23)cc(C)c1.Cc1[c-]c(-c2nccc3cc4sc(CC(C)(C)C)cc4cc23)cc(C)c1.[Ir].[Ir].[Li+].[O-]c1cccc2ccc[nH+]c12.c1ccc(-c2ccc(-c3cccc4c5ccccc5n(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c34)cc2)cc1.

What is the InChIKey of lithium;bis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline;5-(3,5-dimethylbenzene-6-id-1-yl)-2-(2,2-dimethylpropyl)thieno[2,3-g]isoquinoline;9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-(4-phenylphenyl)carbazole;bis(iridium);methane;quinolin-1-ium-8-olate?

The InChIKey is XKGCEHJLZJOLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26N4.2C24H24NS.2C15H28O2.C9H7NO.CH4.2Ir.Li/c1-4-13-27(14-5-1)28-23-25-29(26-24-28)32-20-12-21-34-33-19-10-11-22-35(33)43(36(32)34)39-41-37(30-15-6-2-7-16-30)40-38(42-39)31-17-8-3-9-18-31;1-15-8-16(2)10-19(9-15)23-21-12-18-11-20(14-24(3,4)5)26-22(18)13-17(21)6-7-25-23;1-15-10-16(2)12-17(11-15)22-20-7-6-19-18(13-24(3,4)5)14-26-23(19)21(20)8-9-25-22;2*1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;11-8-5-1-3-7-4-2-6-10-9(7)8;;;;/h1-26H;6-9,11-13H,14H2,1-5H3;6-11,14H,13H2,1-5H3;2*11,16H,7-10H2,1-6H3;1-6,11H;1H4;;;/q;2*-1;;;;;;;+1.

What are the key properties of lithium;bis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline;5-(3,5-dimethylbenzene-6-id-1-yl)-2-(2,2-dimethylpropyl)thieno[2,3-g]isoquinoline;9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-(4-phenylphenyl)carbazole;bis(iridium);methane;quinolin-1-ium-8-olate?

lithium;bis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline;5-(3,5-dimethylbenzene-6-id-1-yl)-2-(2,2-dimethylpropyl)thieno[2,3-g]isoquinoline;9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-(4-phenylphenyl)carbazole;bis(iridium);methane;quinolin-1-ium-8-olate has a molecular weight of 2301.08 g/mol, XLogP of 31.54, 23 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;bis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline;5-(3,5-dimethylbenzene-6-id-1-yl)-2-(2,2-dimethylpropyl)thieno[2,3-g]isoquinoline;9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-(4-phenylphenyl)carbazole;bis(iridium);methane;quinolin-1-ium-8-olate is sourced from PubChem (CID 157316236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).