lithium;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;4-hydroxypent-3-en-2-one;iridium;quinolin-1-ium-8-olate;11,16,17-triisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10-tricarbonitrile

C164H112IrLiN17O3S — CID 159044694

About lithium;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;4-hydroxypent-3-en-2-one;iridium;quinolin-1-ium-8-olate;11,16,17-triisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10-tricarbonitrile

lithium;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;4-hydroxypent-3-en-2-one;iridium;quinolin-1-ium-8-olate;11,16,17-triisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10-tricarbonitrile (PubChem CID 159044694) has the molecular formula C164H112IrLiN17O3S and a molecular weight of 2600.04 g/mol. Its IUPAC name is lithium;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;4-hydroxypent-3-en-2-one;iridium;quinolin-1-ium-8-olate;11,16,17-triisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10-tricarbonitrile.

Molecular Properties

• Compound Name: lithium;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;4-hydroxypent-3-en-2-one;iridium;quinolin-1-ium-8-olate;11,16,17-triisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10-tricarbonitrile
• PubChem CID: 159044694
• Molecular Formula: C164H112IrLiN17O3S
• Molecular Weight: 2600.04 g/mol
• Exact Mass: 2598.86
• IUPAC Name: lithium;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;4-hydroxypent-3-en-2-one;iridium;quinolin-1-ium-8-olate;11,16,17-triisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10-tricarbonitrile
• SMILES: CC(=O)C=C(C)O.Cc1[c-]c(-c2ccc3c(CC(C)C)cccc3n2)cc(C)c1.[C-]#[N+]c1nc2c(nc1C#N)c1nc(C#N)c(C#N)nc1c1nc([N+]#[C-])c([N+]#[C-])nc21.[Ir].[Li+].[O-]c1cccc2ccc[nH+]c12.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5-c5ccccc5)cc4)cc3)cc2)cc1.c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4cc(-c5nccc6c5sc5ccccc56)ccc34)ccc2c1
• InChI: InChI=1S/C66H48N2.C45H27NS.C21H22N.C18N12.C9H7NO.C5H8O2.Ir.Li/c1-6-16-49(17-7-1)53-26-37-60(38-27-53)67(61-39-28-54(29-40-61)50-18-8-2-9-19-50)62-41-30-56(31-42-62)57-34-45-64(46-35-57)68(63-43-32-55(33-44-63)51-20-10-3-11-21-51)66-47-36-59(52-22-12-4-13-23-52)48-65(66)58-24-14-5-15-25-58;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(2)10-17-6-5-7-21-19(17)8-9-20(22-21)18-12-15(3)11-16(4)13-18;1-22-16-9(6-21)27-12-10-11(26-8(5-20)7(4-19)25-10)14-15(13(12)28-16)30-18(24-3)17(23-2)29-14;11-8-5-1-3-7-4-2-6-10-9(7)8;1-4(6)3-5(2)7;;/h1-48H;1-27H;5-9,11-12,14H,10H2,1-4H3;;1-6,11H;3,6H,1-2H3;;/q;;-1;;;;;+1
• InChIKey: KKSDILTUIWOWBW-UHFFFAOYSA-N
• XLogP: 38.76
• TPSA: 268.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2600.04
LogP ≤ 5	38.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

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'}, {'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;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;4-hydroxypent-3-en-2-one;iridium;quinolin-1-ium-8-olate;11,16,17-triisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10-tricarbonitrile?

The IUPAC name of lithium;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;4-hydroxypent-3-en-2-one;iridium;quinolin-1-ium-8-olate;11,16,17-triisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10-tricarbonitrile (CID 159044694) is lithium;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;4-hydroxypent-3-en-2-one;iridium;quinolin-1-ium-8-olate;11,16,17-triisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10-tricarbonitrile.

What is the SMILES notation for lithium;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;4-hydroxypent-3-en-2-one;iridium;quinolin-1-ium-8-olate;11,16,17-triisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10-tricarbonitrile?

The canonical SMILES for lithium;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;4-hydroxypent-3-en-2-one;iridium;quinolin-1-ium-8-olate;11,16,17-triisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10-tricarbonitrile is CC(=O)C=C(C)O.Cc1[c-]c(-c2ccc3c(CC(C)C)cccc3n2)cc(C)c1.[C-]#[N+]c1nc2c(nc1C#N)c1nc(C#N)c(C#N)nc1c1nc([N+]#[C-])c([N+]#[C-])nc21.[Ir].[Li+].[O-]c1cccc2ccc[nH+]c12.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5-c5ccccc5)cc4)cc3)cc2)cc1.c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4cc(-c5nccc6c5sc5ccccc56)ccc34)ccc2c1.

What is the InChIKey of lithium;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;4-hydroxypent-3-en-2-one;iridium;quinolin-1-ium-8-olate;11,16,17-triisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10-tricarbonitrile?

The InChIKey is KKSDILTUIWOWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H48N2.C45H27NS.C21H22N.C18N12.C9H7NO.C5H8O2.Ir.Li/c1-6-16-49(17-7-1)53-26-37-60(38-27-53)67(61-39-28-54(29-40-61)50-18-8-2-9-19-50)62-41-30-56(31-42-62)57-34-45-64(46-35-57)68(63-43-32-55(33-44-63)51-20-10-3-11-21-51)66-47-36-59(52-22-12-4-13-23-52)48-65(66)58-24-14-5-15-25-58;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(2)10-17-6-5-7-21-19(17)8-9-20(22-21)18-12-15(3)11-16(4)13-18;1-22-16-9(6-21)27-12-10-11(26-8(5-20)7(4-19)25-10)14-15(13(12)28-16)30-18(24-3)17(23-2)29-14;11-8-5-1-3-7-4-2-6-10-9(7)8;1-4(6)3-5(2)7;;/h1-48H;1-27H;5-9,11-12,14H,10H2,1-4H3;;1-6,11H;3,6H,1-2H3;;/q;;-1;;;;;+1.

What are the key properties of lithium;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;4-hydroxypent-3-en-2-one;iridium;quinolin-1-ium-8-olate;11,16,17-triisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10-tricarbonitrile?

lithium;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;4-hydroxypent-3-en-2-one;iridium;quinolin-1-ium-8-olate;11,16,17-triisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10-tricarbonitrile has a molecular weight of 2600.04 g/mol, XLogP of 38.76, 19 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;4-hydroxypent-3-en-2-one;iridium;quinolin-1-ium-8-olate;11,16,17-triisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10-tricarbonitrile is sourced from PubChem (CID 159044694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).