lithium;3,7-diethyl-6-hydroxynon-5-en-4-one;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;5-(3,5-dimethylbenzene-6-id-1-yl)benzo[g]quinazoline;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;iridium;quinolin-1-ium-8-olate

C105H73IrLiN16O3S — CID 158050904

About lithium;3,7-diethyl-6-hydroxynon-5-en-4-one;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;5-(3,5-dimethylbenzene-6-id-1-yl)benzo[g]quinazoline;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;iridium;quinolin-1-ium-8-olate

lithium;3,7-diethyl-6-hydroxynon-5-en-4-one;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;5-(3,5-dimethylbenzene-6-id-1-yl)benzo[g]quinazoline;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;iridium;quinolin-1-ium-8-olate (PubChem CID 158050904) has the molecular formula C105H73IrLiN16O3S and a molecular weight of 1838.07 g/mol. Its IUPAC name is lithium;3,7-diethyl-6-hydroxynon-5-en-4-one;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;5-(3,5-dimethylbenzene-6-id-1-yl)benzo[g]quinazoline;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;iridium;quinolin-1-ium-8-olate.

Molecular Properties

• Compound Name: lithium;3,7-diethyl-6-hydroxynon-5-en-4-one;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;5-(3,5-dimethylbenzene-6-id-1-yl)benzo[g]quinazoline;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;iridium;quinolin-1-ium-8-olate
• PubChem CID: 158050904
• Molecular Formula: C105H73IrLiN16O3S
• Molecular Weight: 1838.07 g/mol
• Exact Mass: 1837.56
• IUPAC Name: lithium;3,7-diethyl-6-hydroxynon-5-en-4-one;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;5-(3,5-dimethylbenzene-6-id-1-yl)benzo[g]quinazoline;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;iridium;quinolin-1-ium-8-olate
• SMILES: CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2c3ccccc3cc3ncncc23)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.c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4cc(-c5nccc6c5sc5ccccc56)ccc34)ccc2c1
• InChI: InChI=1S/C45H27NS.C20H15N2.C18N12.C13H24O2.C9H7NO.Ir.Li/c1-3-11-30-25-32(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;1-13-7-14(2)9-16(8-13)20-17-6-4-3-5-15(17)10-19-18(20)11-21-12-22-19;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;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;11-8-5-1-3-7-4-2-6-10-9(7)8;;/h1-27H;3-8,10-12H,1-2H3;;9-11,14H,5-8H2,1-4H3;1-6,11H;;/q;-1;;;;;+1
• InChIKey: ZRZXVXJYMRBLFJ-UHFFFAOYSA-N
• XLogP: 21.63
• TPSA: 294.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1838.07
LogP ≤ 5	21.63
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;3,7-diethyl-6-hydroxynon-5-en-4-one;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;5-(3,5-dimethylbenzene-6-id-1-yl)benzo[g]quinazoline;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;iridium;quinolin-1-ium-8-olate?

The IUPAC name of lithium;3,7-diethyl-6-hydroxynon-5-en-4-one;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;5-(3,5-dimethylbenzene-6-id-1-yl)benzo[g]quinazoline;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;iridium;quinolin-1-ium-8-olate (CID 158050904) is lithium;3,7-diethyl-6-hydroxynon-5-en-4-one;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;5-(3,5-dimethylbenzene-6-id-1-yl)benzo[g]quinazoline;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;iridium;quinolin-1-ium-8-olate.

What is the SMILES notation for lithium;3,7-diethyl-6-hydroxynon-5-en-4-one;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;5-(3,5-dimethylbenzene-6-id-1-yl)benzo[g]quinazoline;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;iridium;quinolin-1-ium-8-olate?

The canonical SMILES for lithium;3,7-diethyl-6-hydroxynon-5-en-4-one;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;5-(3,5-dimethylbenzene-6-id-1-yl)benzo[g]quinazoline;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;iridium;quinolin-1-ium-8-olate is CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2c3ccccc3cc3ncncc23)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.c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4cc(-c5nccc6c5sc5ccccc56)ccc34)ccc2c1.

What is the InChIKey of lithium;3,7-diethyl-6-hydroxynon-5-en-4-one;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;5-(3,5-dimethylbenzene-6-id-1-yl)benzo[g]quinazoline;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;iridium;quinolin-1-ium-8-olate?

The InChIKey is ZRZXVXJYMRBLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27NS.C20H15N2.C18N12.C13H24O2.C9H7NO.Ir.Li/c1-3-11-30-25-32(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;1-13-7-14(2)9-16(8-13)20-17-6-4-3-5-15(17)10-19-18(20)11-21-12-22-19;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;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;11-8-5-1-3-7-4-2-6-10-9(7)8;;/h1-27H;3-8,10-12H,1-2H3;;9-11,14H,5-8H2,1-4H3;1-6,11H;;/q;-1;;;;;+1.

What are the key properties of lithium;3,7-diethyl-6-hydroxynon-5-en-4-one;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;5-(3,5-dimethylbenzene-6-id-1-yl)benzo[g]quinazoline;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;iridium;quinolin-1-ium-8-olate?

lithium;3,7-diethyl-6-hydroxynon-5-en-4-one;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;5-(3,5-dimethylbenzene-6-id-1-yl)benzo[g]quinazoline;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;iridium;quinolin-1-ium-8-olate has a molecular weight of 1838.07 g/mol, XLogP of 21.63, 11 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;3,7-diethyl-6-hydroxynon-5-en-4-one;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;5-(3,5-dimethylbenzene-6-id-1-yl)benzo[g]quinazoline;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;iridium;quinolin-1-ium-8-olate is sourced from PubChem (CID 158050904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).