lithium;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;iridium;2-(2H-phenanthren-2-id-3-yl)-4,5-bis(trideuteriomethyl)pyridine;quinolin-1-ium-8-olate

C136H97IrLiN7OS2- — CID 158344713

About lithium;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;iridium;2-(2H-phenanthren-2-id-3-yl)-4,5-bis(trideuteriomethyl)pyridine;quinolin-1-ium-8-olate

lithium;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;iridium;2-(2H-phenanthren-2-id-3-yl)-4,5-bis(trideuteriomethyl)pyridine;quinolin-1-ium-8-olate (PubChem CID 158344713) has the molecular formula C136H97IrLiN7OS2- and a molecular weight of 2116.66 g/mol. Its IUPAC name is lithium;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;iridium;2-(2H-phenanthren-2-id-3-yl)-4,5-bis(trideuteriomethyl)pyridine;quinolin-1-ium-8-olate.

Molecular Properties

• Compound Name: lithium;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;iridium;2-(2H-phenanthren-2-id-3-yl)-4,5-bis(trideuteriomethyl)pyridine;quinolin-1-ium-8-olate
• PubChem CID: 158344713
• Molecular Formula: C136H97IrLiN7OS2-
• Molecular Weight: 2116.66 g/mol
• Exact Mass: 2115.75
• IUPAC Name: lithium;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;iridium;2-(2H-phenanthren-2-id-3-yl)-4,5-bis(trideuteriomethyl)pyridine;quinolin-1-ium-8-olate
• SMILES: [2H]C([2H])([2H])c1cnc(-c2[c-]cc3ccc4ccccc4c3c2)cc1C([2H])([2H])[2H].[2H]C([2H])(c1ccc(-c2[c-]cccc2)nc1)C(C)(C)C.[Ir].[Li+].[O-]c1cccc2ccc[nH+]c12.c1ccc(-c2ccc(-c3cccc4c3sc3c(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)cccc34)cc2)cc1.c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4cc(-c5nccc6c5sc5ccccc56)ccc34)ccc2c1
• InChI: InChI=1S/C45H29N3S.C45H27NS.C21H16N.C16H18N.C9H7NO.Ir.Li/c1-4-13-30(14-5-1)31-25-27-32(28-26-31)37-21-11-23-39-40-24-12-22-38(42(40)49-41(37)39)35-19-10-20-36(29-35)45-47-43(33-15-6-2-7-16-33)46-44(48-45)34-17-8-3-9-18-34;1-3-11-30-25-32(19-17-28(30)9-1)42-36-14-5-6-15-37(36)43(33-20-18-29-10-2-4-12-31(29)26-33)40-27-34(21-22-38(40)42)44-45-39(23-24-46-44)35-13-7-8-16-41(35)47-45;1-14-11-21(22-13-15(14)2)18-10-9-17-8-7-16-5-3-4-6-19(16)20(17)12-18;1-16(2,3)11-13-9-10-15(17-12-13)14-7-5-4-6-8-14;11-8-5-1-3-7-4-2-6-10-9(7)8;;/h1-29H;1-27H;3-9,11-13H,1-2H3;4-7,9-10,12H,11H2,1-3H3;1-6,11H;;/q;;2*-1;;;+1/i;;1D3,2D3;11D2
• InChIKey: SZGAUUVAVTYPKM-FOUREEOESA-N
• XLogP: 32.64
• TPSA: 114.54 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2116.66
LogP ≤ 5	32.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;iridium;2-(2H-phenanthren-2-id-3-yl)-4,5-bis(trideuteriomethyl)pyridine;quinolin-1-ium-8-olate?

The IUPAC name of lithium;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;iridium;2-(2H-phenanthren-2-id-3-yl)-4,5-bis(trideuteriomethyl)pyridine;quinolin-1-ium-8-olate (CID 158344713) is lithium;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;iridium;2-(2H-phenanthren-2-id-3-yl)-4,5-bis(trideuteriomethyl)pyridine;quinolin-1-ium-8-olate.

What is the SMILES notation for lithium;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;iridium;2-(2H-phenanthren-2-id-3-yl)-4,5-bis(trideuteriomethyl)pyridine;quinolin-1-ium-8-olate?

The canonical SMILES for lithium;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;iridium;2-(2H-phenanthren-2-id-3-yl)-4,5-bis(trideuteriomethyl)pyridine;quinolin-1-ium-8-olate is [2H]C([2H])([2H])c1cnc(-c2[c-]cc3ccc4ccccc4c3c2)cc1C([2H])([2H])[2H].[2H]C([2H])(c1ccc(-c2[c-]cccc2)nc1)C(C)(C)C.[Ir].[Li+].[O-]c1cccc2ccc[nH+]c12.c1ccc(-c2ccc(-c3cccc4c3sc3c(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)cccc34)cc2)cc1.c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4cc(-c5nccc6c5sc5ccccc56)ccc34)ccc2c1.

What is the InChIKey of lithium;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;iridium;2-(2H-phenanthren-2-id-3-yl)-4,5-bis(trideuteriomethyl)pyridine;quinolin-1-ium-8-olate?

The InChIKey is SZGAUUVAVTYPKM-FOUREEOESA-N. The full InChI is InChI=1S/C45H29N3S.C45H27NS.C21H16N.C16H18N.C9H7NO.Ir.Li/c1-4-13-30(14-5-1)31-25-27-32(28-26-31)37-21-11-23-39-40-24-12-22-38(42(40)49-41(37)39)35-19-10-20-36(29-35)45-47-43(33-15-6-2-7-16-33)46-44(48-45)34-17-8-3-9-18-34;1-3-11-30-25-32(19-17-28(30)9-1)42-36-14-5-6-15-37(36)43(33-20-18-29-10-2-4-12-31(29)26-33)40-27-34(21-22-38(40)42)44-45-39(23-24-46-44)35-13-7-8-16-41(35)47-45;1-14-11-21(22-13-15(14)2)18-10-9-17-8-7-16-5-3-4-6-19(16)20(17)12-18;1-16(2,3)11-13-9-10-15(17-12-13)14-7-5-4-6-8-14;11-8-5-1-3-7-4-2-6-10-9(7)8;;/h1-29H;1-27H;3-9,11-13H,1-2H3;4-7,9-10,12H,11H2,1-3H3;1-6,11H;;/q;;2*-1;;;+1/i;;1D3,2D3;11D2;;;.

What are the key properties of lithium;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;iridium;2-(2H-phenanthren-2-id-3-yl)-4,5-bis(trideuteriomethyl)pyridine;quinolin-1-ium-8-olate?

lithium;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;iridium;2-(2H-phenanthren-2-id-3-yl)-4,5-bis(trideuteriomethyl)pyridine;quinolin-1-ium-8-olate has a molecular weight of 2116.66 g/mol, XLogP of 32.64, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;iridium;2-(2H-phenanthren-2-id-3-yl)-4,5-bis(trideuteriomethyl)pyridine;quinolin-1-ium-8-olate is sourced from PubChem (CID 158344713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).