lithium;9-[3-carbazol-9-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole;16,17-diisocyano-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-4,5,10,11-tetracarbonitrile;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;iridium;3-(9-phenyl-9H-fluoren-3-yl)-9-(4-phenylnaphthalen-2-yl)-9H-fluorene;quinolin-1-ium-8-olate

C149H95IrLiN18O3 — CID 158953471

About lithium;9-[3-carbazol-9-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole;16,17-diisocyano-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-4,5,10,11-tetracarbonitrile;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;iridium;3-(9-phenyl-9H-fluoren-3-yl)-9-(4-phenylnaphthalen-2-yl)-9H-fluorene;quinolin-1-ium-8-olate

lithium;9-[3-carbazol-9-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole;16,17-diisocyano-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-4,5,10,11-tetracarbonitrile;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;iridium;3-(9-phenyl-9H-fluoren-3-yl)-9-(4-phenylnaphthalen-2-yl)-9H-fluorene;quinolin-1-ium-8-olate (PubChem CID 158953471) has the molecular formula C149H95IrLiN18O3 and a molecular weight of 2384.68 g/mol. Its IUPAC name is lithium;9-[3-carbazol-9-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole;16,17-diisocyano-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-4,5,10,11-tetracarbonitrile;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;iridium;3-(9-phenyl-9H-fluoren-3-yl)-9-(4-phenylnaphthalen-2-yl)-9H-fluorene;quinolin-1-ium-8-olate.

Molecular Properties

• Compound Name: lithium;9-[3-carbazol-9-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole;16,17-diisocyano-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-4,5,10,11-tetracarbonitrile;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;iridium;3-(9-phenyl-9H-fluoren-3-yl)-9-(4-phenylnaphthalen-2-yl)-9H-fluorene;quinolin-1-ium-8-olate
• PubChem CID: 158953471
• Molecular Formula: C149H95IrLiN18O3
• Molecular Weight: 2384.68 g/mol
• Exact Mass: 2383.76
• IUPAC Name: lithium;9-[3-carbazol-9-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole;16,17-diisocyano-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-4,5,10,11-tetracarbonitrile;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;iridium;3-(9-phenyl-9H-fluoren-3-yl)-9-(4-phenylnaphthalen-2-yl)-9H-fluorene;quinolin-1-ium-8-olate
• SMILES: CC(=O)C=C(C)O.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.[C-]#[N+]c1nc2c3nc(C#N)c(C#N)nc3c3nc(C#N)c(C#N)nc3c2nc1[N+]#[C-].[Ir].[Li+].[O-]c1cccc2ccc[nH+]c12.c1ccc(-c2cc(C3c4ccccc4-c4cc(-c5ccc6c(c5)-c5ccccc5C6c5ccccc5)ccc43)cc3ccccc23)cc1.c1ccc(-c2ccc(-c3cc(-c4cc(-n5c6ccccc6c6ccccc65)cc(-n5c6ccccc6c6ccccc65)c4)nc(-c4ccccc4)n3)cc2)cc1
• InChI: InChI=1S/C52H34N4.C48H32.C18N12.C17H14N.C9H7NO.C5H8O2.Ir.Li/c1-3-15-35(16-4-1)36-27-29-37(30-28-36)46-34-47(54-52(53-46)38-17-5-2-6-18-38)39-31-40(55-48-23-11-7-19-42(48)43-20-8-12-24-49(43)55)33-41(32-39)56-50-25-13-9-21-44(50)45-22-10-14-26-51(45)56;1-3-13-31(14-4-1)44-30-36(27-35-17-7-8-18-37(35)44)48-41-22-12-10-20-39(41)46-29-34(24-26-43(46)48)33-23-25-42-45(28-33)38-19-9-11-21-40(38)47(42)32-15-5-2-6-16-32;1-23-17-18(24-2)30-16-14-12(26-8(4-20)10(6-22)28-14)11-13(15(16)29-17)27-9(5-21)7(3-19)25-11;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;11-8-5-1-3-7-4-2-6-10-9(7)8;1-4(6)3-5(2)7;;/h1-34H;1-30,47-48H;;3-10H,1-2H3;1-6,11H;3,6H,1-2H3;;/q;;;-1;;;;+1
• InChIKey: ZQDPYGOWVQTYRM-UHFFFAOYSA-N
• XLogP: 31.02
• TPSA: 304.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2384.68
LogP ≤ 5	31.02
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;9-[3-carbazol-9-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole;16,17-diisocyano-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-4,5,10,11-tetracarbonitrile;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;iridium;3-(9-phenyl-9H-fluoren-3-yl)-9-(4-phenylnaphthalen-2-yl)-9H-fluorene;quinolin-1-ium-8-olate?

The IUPAC name of lithium;9-[3-carbazol-9-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole;16,17-diisocyano-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-4,5,10,11-tetracarbonitrile;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;iridium;3-(9-phenyl-9H-fluoren-3-yl)-9-(4-phenylnaphthalen-2-yl)-9H-fluorene;quinolin-1-ium-8-olate (CID 158953471) is lithium;9-[3-carbazol-9-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole;16,17-diisocyano-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-4,5,10,11-tetracarbonitrile;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;iridium;3-(9-phenyl-9H-fluoren-3-yl)-9-(4-phenylnaphthalen-2-yl)-9H-fluorene;quinolin-1-ium-8-olate.

What is the SMILES notation for lithium;9-[3-carbazol-9-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole;16,17-diisocyano-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-4,5,10,11-tetracarbonitrile;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;iridium;3-(9-phenyl-9H-fluoren-3-yl)-9-(4-phenylnaphthalen-2-yl)-9H-fluorene;quinolin-1-ium-8-olate?

The canonical SMILES for lithium;9-[3-carbazol-9-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole;16,17-diisocyano-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-4,5,10,11-tetracarbonitrile;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;iridium;3-(9-phenyl-9H-fluoren-3-yl)-9-(4-phenylnaphthalen-2-yl)-9H-fluorene;quinolin-1-ium-8-olate is CC(=O)C=C(C)O.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.[C-]#[N+]c1nc2c3nc(C#N)c(C#N)nc3c3nc(C#N)c(C#N)nc3c2nc1[N+]#[C-].[Ir].[Li+].[O-]c1cccc2ccc[nH+]c12.c1ccc(-c2cc(C3c4ccccc4-c4cc(-c5ccc6c(c5)-c5ccccc5C6c5ccccc5)ccc43)cc3ccccc23)cc1.c1ccc(-c2ccc(-c3cc(-c4cc(-n5c6ccccc6c6ccccc65)cc(-n5c6ccccc6c6ccccc65)c4)nc(-c4ccccc4)n3)cc2)cc1.

What is the InChIKey of lithium;9-[3-carbazol-9-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole;16,17-diisocyano-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-4,5,10,11-tetracarbonitrile;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;iridium;3-(9-phenyl-9H-fluoren-3-yl)-9-(4-phenylnaphthalen-2-yl)-9H-fluorene;quinolin-1-ium-8-olate?

The InChIKey is ZQDPYGOWVQTYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N4.C48H32.C18N12.C17H14N.C9H7NO.C5H8O2.Ir.Li/c1-3-15-35(16-4-1)36-27-29-37(30-28-36)46-34-47(54-52(53-46)38-17-5-2-6-18-38)39-31-40(55-48-23-11-7-19-42(48)43-20-8-12-24-49(43)55)33-41(32-39)56-50-25-13-9-21-44(50)45-22-10-14-26-51(45)56;1-3-13-31(14-4-1)44-30-36(27-35-17-7-8-18-37(35)44)48-41-22-12-10-20-39(41)46-29-34(24-26-43(46)48)33-23-25-42-45(28-33)38-19-9-11-21-40(38)47(42)32-15-5-2-6-16-32;1-23-17-18(24-2)30-16-14-12(26-8(4-20)10(6-22)28-14)11-13(15(16)29-17)27-9(5-21)7(3-19)25-11;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;11-8-5-1-3-7-4-2-6-10-9(7)8;1-4(6)3-5(2)7;;/h1-34H;1-30,47-48H;;3-10H,1-2H3;1-6,11H;3,6H,1-2H3;;/q;;;-1;;;;+1.

What are the key properties of lithium;9-[3-carbazol-9-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole;16,17-diisocyano-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-4,5,10,11-tetracarbonitrile;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;iridium;3-(9-phenyl-9H-fluoren-3-yl)-9-(4-phenylnaphthalen-2-yl)-9H-fluorene;quinolin-1-ium-8-olate?

lithium;9-[3-carbazol-9-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole;16,17-diisocyano-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-4,5,10,11-tetracarbonitrile;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;iridium;3-(9-phenyl-9H-fluoren-3-yl)-9-(4-phenylnaphthalen-2-yl)-9H-fluorene;quinolin-1-ium-8-olate has a molecular weight of 2384.68 g/mol, XLogP of 31.02, 12 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;9-[3-carbazol-9-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole;16,17-diisocyano-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-4,5,10,11-tetracarbonitrile;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;iridium;3-(9-phenyl-9H-fluoren-3-yl)-9-(4-phenylnaphthalen-2-yl)-9H-fluorene;quinolin-1-ium-8-olate is sourced from PubChem (CID 158953471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).