lithium;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;8-(11,11-dimethylbenzo[b]fluoren-2-yl)-8-azapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-1(22),2,4,6,9,11,13,15,17,19(23),20-undecaene;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-7-phenylindolo[2,3-b]carbazole;4-hydroxypent-3-en-2-one;iridium;quinolin-1-ium-8-olate

C125H97IrLiN8O3 — CID 163637220

About lithium;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;8-(11,11-dimethylbenzo[b]fluoren-2-yl)-8-azapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-1(22),2,4,6,9,11,13,15,17,19(23),20-undecaene;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-7-phenylindolo[2,3-b]carbazole;4-hydroxypent-3-en-2-one;iridium;quinolin-1-ium-8-olate

lithium;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;8-(11,11-dimethylbenzo[b]fluoren-2-yl)-8-azapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-1(22),2,4,6,9,11,13,15,17,19(23),20-undecaene;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-7-phenylindolo[2,3-b]carbazole;4-hydroxypent-3-en-2-one;iridium;quinolin-1-ium-8-olate (PubChem CID 163637220) has the molecular formula C125H97IrLiN8O3 and a molecular weight of 1958.36 g/mol. Its IUPAC name is lithium;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;8-(11,11-dimethylbenzo[b]fluoren-2-yl)-8-azapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-1(22),2,4,6,9,11,13,15,17,19(23),20-undecaene;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-7-phenylindolo[2,3-b]carbazole;4-hydroxypent-3-en-2-one;iridium;quinolin-1-ium-8-olate.

Molecular Properties

• Compound Name: lithium;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;8-(11,11-dimethylbenzo[b]fluoren-2-yl)-8-azapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-1(22),2,4,6,9,11,13,15,17,19(23),20-undecaene;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-7-phenylindolo[2,3-b]carbazole;4-hydroxypent-3-en-2-one;iridium;quinolin-1-ium-8-olate
• PubChem CID: 163637220
• Molecular Formula: C125H97IrLiN8O3
• Molecular Weight: 1958.36 g/mol
• Exact Mass: 1957.75
• IUPAC Name: lithium;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;8-(11,11-dimethylbenzo[b]fluoren-2-yl)-8-azapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-1(22),2,4,6,9,11,13,15,17,19(23),20-undecaene;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-7-phenylindolo[2,3-b]carbazole;4-hydroxypent-3-en-2-one;iridium;quinolin-1-ium-8-olate
• SMILES: CC(=O)C=C(C)O.CC1(C)c2cc(N3c4ccccc4-c4cccc5cccc(c45)-c4ccccc43)ccc2-c2cc3ccccc3cc21.Cc1[c-]c(-c2ccc3c(CC(C)C)cccc3n2)cc(C)c1.[Ir].[Li+].[O-]c1cccc2ccc[nH+]c12.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5cc6c7ccccc7n(-c7ccccc7)c6cc54)c4ccccc34)n2)cc1
• InChI: InChI=1S/C49H31N5.C41H29N.C21H22N.C9H7NO.C5H8O2.Ir.Li/c1-4-16-32(17-5-1)47-50-48(33-18-6-2-7-19-33)52-49(51-47)39-28-29-44(36-23-11-10-22-35(36)39)54-43-27-15-13-25-38(43)41-30-40-37-24-12-14-26-42(37)53(45(40)31-46(41)54)34-20-8-3-9-21-34;1-41(2)36-24-28-12-4-3-11-27(28)23-35(36)30-22-21-29(25-37(30)41)42-38-19-7-5-15-31(38)33-17-9-13-26-14-10-18-34(40(26)33)32-16-6-8-20-39(32)42;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;11-8-5-1-3-7-4-2-6-10-9(7)8;1-4(6)3-5(2)7;;/h1-31H;3-25H,1-2H3;5-9,11-12,14H,10H2,1-4H3;1-6,11H;3,6H,1-2H3;;/q;;-1;;;;+1
• InChIKey: WEVFAXDUHBSDEX-UHFFFAOYSA-N
• XLogP: 27.92
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1958.36
LogP ≤ 5	27.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;8-(11,11-dimethylbenzo[b]fluoren-2-yl)-8-azapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-1(22),2,4,6,9,11,13,15,17,19(23),20-undecaene;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-7-phenylindolo[2,3-b]carbazole;4-hydroxypent-3-en-2-one;iridium;quinolin-1-ium-8-olate?

The IUPAC name of lithium;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;8-(11,11-dimethylbenzo[b]fluoren-2-yl)-8-azapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-1(22),2,4,6,9,11,13,15,17,19(23),20-undecaene;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-7-phenylindolo[2,3-b]carbazole;4-hydroxypent-3-en-2-one;iridium;quinolin-1-ium-8-olate (CID 163637220) is lithium;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;8-(11,11-dimethylbenzo[b]fluoren-2-yl)-8-azapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-1(22),2,4,6,9,11,13,15,17,19(23),20-undecaene;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-7-phenylindolo[2,3-b]carbazole;4-hydroxypent-3-en-2-one;iridium;quinolin-1-ium-8-olate.

What is the SMILES notation for lithium;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;8-(11,11-dimethylbenzo[b]fluoren-2-yl)-8-azapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-1(22),2,4,6,9,11,13,15,17,19(23),20-undecaene;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-7-phenylindolo[2,3-b]carbazole;4-hydroxypent-3-en-2-one;iridium;quinolin-1-ium-8-olate?

The canonical SMILES for lithium;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;8-(11,11-dimethylbenzo[b]fluoren-2-yl)-8-azapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-1(22),2,4,6,9,11,13,15,17,19(23),20-undecaene;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-7-phenylindolo[2,3-b]carbazole;4-hydroxypent-3-en-2-one;iridium;quinolin-1-ium-8-olate is CC(=O)C=C(C)O.CC1(C)c2cc(N3c4ccccc4-c4cccc5cccc(c45)-c4ccccc43)ccc2-c2cc3ccccc3cc21.Cc1[c-]c(-c2ccc3c(CC(C)C)cccc3n2)cc(C)c1.[Ir].[Li+].[O-]c1cccc2ccc[nH+]c12.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5cc6c7ccccc7n(-c7ccccc7)c6cc54)c4ccccc34)n2)cc1.

What is the InChIKey of lithium;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;8-(11,11-dimethylbenzo[b]fluoren-2-yl)-8-azapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-1(22),2,4,6,9,11,13,15,17,19(23),20-undecaene;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-7-phenylindolo[2,3-b]carbazole;4-hydroxypent-3-en-2-one;iridium;quinolin-1-ium-8-olate?

The InChIKey is WEVFAXDUHBSDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N5.C41H29N.C21H22N.C9H7NO.C5H8O2.Ir.Li/c1-4-16-32(17-5-1)47-50-48(33-18-6-2-7-19-33)52-49(51-47)39-28-29-44(36-23-11-10-22-35(36)39)54-43-27-15-13-25-38(43)41-30-40-37-24-12-14-26-42(37)53(45(40)31-46(41)54)34-20-8-3-9-21-34;1-41(2)36-24-28-12-4-3-11-27(28)23-35(36)30-22-21-29(25-37(30)41)42-38-19-7-5-15-31(38)33-17-9-13-26-14-10-18-34(40(26)33)32-16-6-8-20-39(32)42;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;11-8-5-1-3-7-4-2-6-10-9(7)8;1-4(6)3-5(2)7;;/h1-31H;3-25H,1-2H3;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;8-(11,11-dimethylbenzo[b]fluoren-2-yl)-8-azapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-1(22),2,4,6,9,11,13,15,17,19(23),20-undecaene;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-7-phenylindolo[2,3-b]carbazole;4-hydroxypent-3-en-2-one;iridium;quinolin-1-ium-8-olate?

lithium;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;8-(11,11-dimethylbenzo[b]fluoren-2-yl)-8-azapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-1(22),2,4,6,9,11,13,15,17,19(23),20-undecaene;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-7-phenylindolo[2,3-b]carbazole;4-hydroxypent-3-en-2-one;iridium;quinolin-1-ium-8-olate has a molecular weight of 1958.36 g/mol, XLogP of 27.92, 10 rotatable bonds, 1 hydrogen bond donors, and 10 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;8-(11,11-dimethylbenzo[b]fluoren-2-yl)-8-azapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-1(22),2,4,6,9,11,13,15,17,19(23),20-undecaene;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-7-phenylindolo[2,3-b]carbazole;4-hydroxypent-3-en-2-one;iridium;quinolin-1-ium-8-olate is sourced from PubChem (CID 163637220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).