lithium;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5-dimethylquinoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-ylthieno[3,2-d]pyrimidine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;bis(iridium);quinolin-1-ium-8-olate

C128H129Ir2LiN5O5S2- — CID 157467923

About lithium;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5-dimethylquinoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-ylthieno[3,2-d]pyrimidine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;bis(iridium);quinolin-1-ium-8-olate

lithium;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5-dimethylquinoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-ylthieno[3,2-d]pyrimidine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;bis(iridium);quinolin-1-ium-8-olate (PubChem CID 157467923) has the molecular formula C128H129Ir2LiN5O5S2- and a molecular weight of 2272.98 g/mol. Its IUPAC name is lithium;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5-dimethylquinoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-ylthieno[3,2-d]pyrimidine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;bis(iridium);quinolin-1-ium-8-olate.

Molecular Properties

• Compound Name: lithium;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5-dimethylquinoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-ylthieno[3,2-d]pyrimidine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;bis(iridium);quinolin-1-ium-8-olate
• PubChem CID: 157467923
• Molecular Formula: C128H129Ir2LiN5O5S2-
• Molecular Weight: 2272.98 g/mol
• Exact Mass: 2272.89
• IUPAC Name: lithium;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5-dimethylquinoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-ylthieno[3,2-d]pyrimidine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;bis(iridium);quinolin-1-ium-8-olate
• SMILES: CC(C)c1csc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)ncnc12.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1cccc2nc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)cc(C)c12.[Ir].[Ir].[Li+].[O-]c1cccc2ccc[nH+]c12.c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4cc(-c5nccc6c5sc5ccccc56)ccc34)ccc2c1
• InChI: InChI=1S/C45H27NS.C25H24N.C23H23N2S.2C13H24O2.C9H7NO.2Ir.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;1-16-9-8-12-22-24(16)17(2)13-23(26-22)19-14-18-10-6-7-11-20(18)21(15-19)25(3,4)5;1-14(2)18-12-26-22-20(24-13-25-21(18)22)16-10-15-8-6-7-9-17(15)19(11-16)23(3,4)5;2*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;6-13,15H,1-5H3;6-9,11-14H,1-5H3;2*9-11,14H,5-8H2,1-4H3;1-6,11H;;;/q;2*-1;;;;;;+1
• InChIKey: ASXNHKFENXKSRI-UHFFFAOYSA-N
• XLogP: 32.03
• TPSA: 163.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2272.98
LogP ≤ 5	32.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of lithium;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5-dimethylquinoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-ylthieno[3,2-d]pyrimidine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;bis(iridium);quinolin-1-ium-8-olate?

The IUPAC name of lithium;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5-dimethylquinoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-ylthieno[3,2-d]pyrimidine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;bis(iridium);quinolin-1-ium-8-olate (CID 157467923) is lithium;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5-dimethylquinoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-ylthieno[3,2-d]pyrimidine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;bis(iridium);quinolin-1-ium-8-olate.

What is the SMILES notation for lithium;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5-dimethylquinoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-ylthieno[3,2-d]pyrimidine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;bis(iridium);quinolin-1-ium-8-olate?

The canonical SMILES for lithium;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5-dimethylquinoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-ylthieno[3,2-d]pyrimidine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;bis(iridium);quinolin-1-ium-8-olate is CC(C)c1csc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)ncnc12.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1cccc2nc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)cc(C)c12.[Ir].[Ir].[Li+].[O-]c1cccc2ccc[nH+]c12.c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4cc(-c5nccc6c5sc5ccccc56)ccc34)ccc2c1.

What is the InChIKey of lithium;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5-dimethylquinoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-ylthieno[3,2-d]pyrimidine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;bis(iridium);quinolin-1-ium-8-olate?

The InChIKey is ASXNHKFENXKSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27NS.C25H24N.C23H23N2S.2C13H24O2.C9H7NO.2Ir.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;1-16-9-8-12-22-24(16)17(2)13-23(26-22)19-14-18-10-6-7-11-20(18)21(15-19)25(3,4)5;1-14(2)18-12-26-22-20(24-13-25-21(18)22)16-10-15-8-6-7-9-17(15)19(11-16)23(3,4)5;2*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;6-13,15H,1-5H3;6-9,11-14H,1-5H3;2*9-11,14H,5-8H2,1-4H3;1-6,11H;;;/q;2*-1;;;;;;+1.

What are the key properties of lithium;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5-dimethylquinoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-ylthieno[3,2-d]pyrimidine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;bis(iridium);quinolin-1-ium-8-olate?

lithium;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5-dimethylquinoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-ylthieno[3,2-d]pyrimidine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;bis(iridium);quinolin-1-ium-8-olate has a molecular weight of 2272.98 g/mol, XLogP of 32.03, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5-dimethylquinoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-ylthieno[3,2-d]pyrimidine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;bis(iridium);quinolin-1-ium-8-olate is sourced from PubChem (CID 157467923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).