tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);8-(2,4-dimethylpentan-3-yl)-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-[1]benzothiolo[2,3-c]pyridine;8-heptan-3-yl-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-[1]benzothiolo[2,3-c]pyridine;8-(2,2,4,4,6,6-hexamethylcyclohexyl)-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-[1]benzothiolo[2,3-c]pyridine;tetrakis(iridium);8-methyl-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine

C192H251F3Ir4N4O8S4-4 — CID 158807801

About tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);8-(2,4-dimethylpentan-3-yl)-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-[1]benzothiolo[2,3-c]pyridine;8-heptan-3-yl-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-[1]benzothiolo[2,3-c]pyridine;8-(2,2,4,4,6,6-hexamethylcyclohexyl)-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-[1]benzothiolo[2,3-c]pyridine;tetrakis(iridium);8-methyl-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine

tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);8-(2,4-dimethylpentan-3-yl)-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-[1]benzothiolo[2,3-c]pyridine;8-heptan-3-yl-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-[1]benzothiolo[2,3-c]pyridine;8-(2,2,4,4,6,6-hexamethylcyclohexyl)-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-[1]benzothiolo[2,3-c]pyridine;tetrakis(iridium);8-methyl-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine (PubChem CID 158807801) has the molecular formula C192H251F3Ir4N4O8S4-4 and a molecular weight of 3697.27 g/mol. Its IUPAC name is tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);8-(2,4-dimethylpentan-3-yl)-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-[1]benzothiolo[2,3-c]pyridine;8-heptan-3-yl-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-[1]benzothiolo[2,3-c]pyridine;8-(2,2,4,4,6,6-hexamethylcyclohexyl)-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-[1]benzothiolo[2,3-c]pyridine;tetrakis(iridium);8-methyl-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

• Compound Name: tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);8-(2,4-dimethylpentan-3-yl)-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-[1]benzothiolo[2,3-c]pyridine;8-heptan-3-yl-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-[1]benzothiolo[2,3-c]pyridine;8-(2,2,4,4,6,6-hexamethylcyclohexyl)-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-[1]benzothiolo[2,3-c]pyridine;tetrakis(iridium);8-methyl-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine
• PubChem CID: 158807801
• Molecular Formula: C192H251F3Ir4N4O8S4-4
• Molecular Weight: 3697.27 g/mol
• Exact Mass: 3697.67
• IUPAC Name: tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);8-(2,4-dimethylpentan-3-yl)-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-[1]benzothiolo[2,3-c]pyridine;8-heptan-3-yl-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-[1]benzothiolo[2,3-c]pyridine;8-(2,2,4,4,6,6-hexamethylcyclohexyl)-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-[1]benzothiolo[2,3-c]pyridine;tetrakis(iridium);8-methyl-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine
• SMILES: CCC(C)(CC)c1cc(-c2nccc3c2sc2c(C(C(C)C)C(C)C)cccc23)[c-]c2ccccc12.CCC(C)(CC)c1cc(-c2nccc3c2sc2c(C)c(CC(C)(C)C(F)(F)F)ccc23)[c-]c2ccccc12.CCC(C)(CC)c1cc(-c2nccc3c2sc2c(C4C(C)(C)CC(C)(C)CC4(C)C)cccc23)[c-]c2ccccc12.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCCCC(CC)c1cccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(CC)CC)c3)nccc12.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C39H46NS.2C34H38NS.C33H33F3NS.4C13H24O2.4Ir/c1-10-39(9,11-2)31-22-26(21-25-15-12-13-16-27(25)31)32-34-29(19-20-40-32)28-17-14-18-30(33(28)41-34)35-37(5,6)23-36(3,4)24-38(35,7)8;1-8-34(7,9-2)29-20-24(19-23-13-10-11-14-25(23)29)31-33-27(17-18-35-31)26-15-12-16-28(32(26)36-33)30(21(3)4)22(5)6;1-6-10-14-23(7-2)27-17-13-18-28-29-19-20-35-31(33(29)36-32(27)28)25-21-24-15-11-12-16-26(24)30(22-25)34(5,8-3)9-4;1-7-32(6,8-2)27-18-23(17-21-11-9-10-12-24(21)27)28-30-26(15-16-37-28)25-14-13-22(20(3)29(25)38-30)19-31(4,5)33(34,35)36;4*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;;/h12-20,22,35H,10-11,23-24H2,1-9H3;10-18,20-22,30H,8-9H2,1-7H3;11-13,15-20,22-23H,6-10,14H2,1-5H3;9-16,18H,7-8,19H2,1-6H3;4*9-11,14H,5-8H2,1-4H3;;;;/q4*-1
• InChIKey: YRDCZBGZVXCBOJ-UHFFFAOYSA-N
• XLogP: 59.53
• TPSA: 200.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 55
• Heavy Atoms: 215
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3697.27
LogP ≤ 5	59.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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 tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);8-(2,4-dimethylpentan-3-yl)-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-[1]benzothiolo[2,3-c]pyridine;8-heptan-3-yl-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-[1]benzothiolo[2,3-c]pyridine;8-(2,2,4,4,6,6-hexamethylcyclohexyl)-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-[1]benzothiolo[2,3-c]pyridine;tetrakis(iridium);8-methyl-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine?

The IUPAC name of tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);8-(2,4-dimethylpentan-3-yl)-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-[1]benzothiolo[2,3-c]pyridine;8-heptan-3-yl-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-[1]benzothiolo[2,3-c]pyridine;8-(2,2,4,4,6,6-hexamethylcyclohexyl)-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-[1]benzothiolo[2,3-c]pyridine;tetrakis(iridium);8-methyl-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine (CID 158807801) is tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);8-(2,4-dimethylpentan-3-yl)-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-[1]benzothiolo[2,3-c]pyridine;8-heptan-3-yl-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-[1]benzothiolo[2,3-c]pyridine;8-(2,2,4,4,6,6-hexamethylcyclohexyl)-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-[1]benzothiolo[2,3-c]pyridine;tetrakis(iridium);8-methyl-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine.

What is the SMILES notation for tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);8-(2,4-dimethylpentan-3-yl)-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-[1]benzothiolo[2,3-c]pyridine;8-heptan-3-yl-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-[1]benzothiolo[2,3-c]pyridine;8-(2,2,4,4,6,6-hexamethylcyclohexyl)-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-[1]benzothiolo[2,3-c]pyridine;tetrakis(iridium);8-methyl-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine?

The canonical SMILES for tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);8-(2,4-dimethylpentan-3-yl)-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-[1]benzothiolo[2,3-c]pyridine;8-heptan-3-yl-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-[1]benzothiolo[2,3-c]pyridine;8-(2,2,4,4,6,6-hexamethylcyclohexyl)-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-[1]benzothiolo[2,3-c]pyridine;tetrakis(iridium);8-methyl-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine is CCC(C)(CC)c1cc(-c2nccc3c2sc2c(C(C(C)C)C(C)C)cccc23)[c-]c2ccccc12.CCC(C)(CC)c1cc(-c2nccc3c2sc2c(C)c(CC(C)(C)C(F)(F)F)ccc23)[c-]c2ccccc12.CCC(C)(CC)c1cc(-c2nccc3c2sc2c(C4C(C)(C)CC(C)(C)CC4(C)C)cccc23)[c-]c2ccccc12.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCCCC(CC)c1cccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(CC)CC)c3)nccc12.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);8-(2,4-dimethylpentan-3-yl)-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-[1]benzothiolo[2,3-c]pyridine;8-heptan-3-yl-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-[1]benzothiolo[2,3-c]pyridine;8-(2,2,4,4,6,6-hexamethylcyclohexyl)-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-[1]benzothiolo[2,3-c]pyridine;tetrakis(iridium);8-methyl-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine?

The InChIKey is YRDCZBGZVXCBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46NS.2C34H38NS.C33H33F3NS.4C13H24O2.4Ir/c1-10-39(9,11-2)31-22-26(21-25-15-12-13-16-27(25)31)32-34-29(19-20-40-32)28-17-14-18-30(33(28)41-34)35-37(5,6)23-36(3,4)24-38(35,7)8;1-8-34(7,9-2)29-20-24(19-23-13-10-11-14-25(23)29)31-33-27(17-18-35-31)26-15-12-16-28(32(26)36-33)30(21(3)4)22(5)6;1-6-10-14-23(7-2)27-17-13-18-28-29-19-20-35-31(33(29)36-32(27)28)25-21-24-15-11-12-16-26(24)30(22-25)34(5,8-3)9-4;1-7-32(6,8-2)27-18-23(17-21-11-9-10-12-24(21)27)28-30-26(15-16-37-28)25-14-13-22(20(3)29(25)38-30)19-31(4,5)33(34,35)36;4*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;;/h12-20,22,35H,10-11,23-24H2,1-9H3;10-18,20-22,30H,8-9H2,1-7H3;11-13,15-20,22-23H,6-10,14H2,1-5H3;9-16,18H,7-8,19H2,1-6H3;4*9-11,14H,5-8H2,1-4H3;;;;/q4*-1;;;;;;;;.

What are the key properties of tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);8-(2,4-dimethylpentan-3-yl)-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-[1]benzothiolo[2,3-c]pyridine;8-heptan-3-yl-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-[1]benzothiolo[2,3-c]pyridine;8-(2,2,4,4,6,6-hexamethylcyclohexyl)-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-[1]benzothiolo[2,3-c]pyridine;tetrakis(iridium);8-methyl-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine?

tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);8-(2,4-dimethylpentan-3-yl)-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-[1]benzothiolo[2,3-c]pyridine;8-heptan-3-yl-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-[1]benzothiolo[2,3-c]pyridine;8-(2,2,4,4,6,6-hexamethylcyclohexyl)-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-[1]benzothiolo[2,3-c]pyridine;tetrakis(iridium);8-methyl-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 3697.27 g/mol, XLogP of 59.53, 55 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);8-(2,4-dimethylpentan-3-yl)-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-[1]benzothiolo[2,3-c]pyridine;8-heptan-3-yl-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-[1]benzothiolo[2,3-c]pyridine;8-(2,2,4,4,6,6-hexamethylcyclohexyl)-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-[1]benzothiolo[2,3-c]pyridine;tetrakis(iridium);8-methyl-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 158807801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).