tetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-8-methyl-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;5-hydroxy-2,6-dimethylhept-4-en-3-one;tetrakis(iridium)

C178H228Ir4N4O8S4-4 — CID 158678695

About tetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-8-methyl-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;5-hydroxy-2,6-dimethylhept-4-en-3-one;tetrakis(iridium)

tetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-8-methyl-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;5-hydroxy-2,6-dimethylhept-4-en-3-one;tetrakis(iridium) (PubChem CID 158678695) has the molecular formula C178H228Ir4N4O8S4-4 and a molecular weight of 3448.94 g/mol. Its IUPAC name is tetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-8-methyl-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;5-hydroxy-2,6-dimethylhept-4-en-3-one;tetrakis(iridium).

Molecular Properties

• Compound Name: tetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-8-methyl-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;5-hydroxy-2,6-dimethylhept-4-en-3-one;tetrakis(iridium)
• PubChem CID: 158678695
• Molecular Formula: C178H228Ir4N4O8S4-4
• Molecular Weight: 3448.94 g/mol
• Exact Mass: 3449.50
• IUPAC Name: tetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-8-methyl-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;5-hydroxy-2,6-dimethylhept-4-en-3-one;tetrakis(iridium)
• SMILES: CC(C)C(=O)C=C(O)C(C)C.CC(C)C(C(=O)C=C(O)C(C(C)C)C(C)C)C(C)C.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1c(CC(C)(C)C)ccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.Cc1c(CC(C)(C)C)ccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.Cc1c(CC(C)(C)C)ccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.Cc1c(CC(C)(C)C)ccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/4C31H32NS.C17H32O2.C15H28O2.C13H24O2.C9H16O2.4Ir/c4*1-19-21(18-30(2,3)4)12-13-24-25-14-15-32-27(29(25)33-28(19)24)22-16-20-10-8-9-11-23(20)26(17-22)31(5,6)7;1-10(2)16(11(3)4)14(18)9-15(19)17(12(5)6)13(7)8;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-6(2)8(10)5-9(11)7(3)4;;;;/h4*8-15,17H,18H2,1-7H3;9-13,16-18H,1-8H3;11,16H,7-10H2,1-6H3;9-11,14H,5-8H2,1-4H3;5-7,10H,1-4H3;;;;/q4*-1
• InChIKey: SIYYENYXXDNGFD-UHFFFAOYSA-N
• XLogP: 52.73
• TPSA: 200.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 32
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3448.94
LogP ≤ 5	52.73
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(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-8-methyl-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;5-hydroxy-2,6-dimethylhept-4-en-3-one;tetrakis(iridium)?

The IUPAC name of tetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-8-methyl-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;5-hydroxy-2,6-dimethylhept-4-en-3-one;tetrakis(iridium) (CID 158678695) is tetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-8-methyl-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;5-hydroxy-2,6-dimethylhept-4-en-3-one;tetrakis(iridium).

What is the SMILES notation for tetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-8-methyl-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;5-hydroxy-2,6-dimethylhept-4-en-3-one;tetrakis(iridium)?

The canonical SMILES for tetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-8-methyl-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;5-hydroxy-2,6-dimethylhept-4-en-3-one;tetrakis(iridium) is CC(C)C(=O)C=C(O)C(C)C.CC(C)C(C(=O)C=C(O)C(C(C)C)C(C)C)C(C)C.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1c(CC(C)(C)C)ccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.Cc1c(CC(C)(C)C)ccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.Cc1c(CC(C)(C)C)ccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.Cc1c(CC(C)(C)C)ccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of tetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-8-methyl-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;5-hydroxy-2,6-dimethylhept-4-en-3-one;tetrakis(iridium)?

The InChIKey is SIYYENYXXDNGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/4C31H32NS.C17H32O2.C15H28O2.C13H24O2.C9H16O2.4Ir/c4*1-19-21(18-30(2,3)4)12-13-24-25-14-15-32-27(29(25)33-28(19)24)22-16-20-10-8-9-11-23(20)26(17-22)31(5,6)7;1-10(2)16(11(3)4)14(18)9-15(19)17(12(5)6)13(7)8;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-6(2)8(10)5-9(11)7(3)4;;;;/h4*8-15,17H,18H2,1-7H3;9-13,16-18H,1-8H3;11,16H,7-10H2,1-6H3;9-11,14H,5-8H2,1-4H3;5-7,10H,1-4H3;;;;/q4*-1;;;;;;;;.

What are the key properties of tetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-8-methyl-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;5-hydroxy-2,6-dimethylhept-4-en-3-one;tetrakis(iridium)?

tetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-8-methyl-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;5-hydroxy-2,6-dimethylhept-4-en-3-one;tetrakis(iridium) has a molecular weight of 3448.94 g/mol, XLogP of 52.73, 32 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-8-methyl-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;5-hydroxy-2,6-dimethylhept-4-en-3-one;tetrakis(iridium) is sourced from PubChem (CID 158678695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).