2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-[1]benzofuro[3,2-g]quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-[1]benzothiolo[3,2-g]quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-4-phenyl-[1]benzofuro[3,2-g]quinoline;6-hydroxy-2,8-dimethylnon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tris(iridium)

C104H104Ir3N3O8S-3 — CID 160794320

About 2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-[1]benzofuro[3,2-g]quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-[1]benzothiolo[3,2-g]quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-4-phenyl-[1]benzofuro[3,2-g]quinoline;6-hydroxy-2,8-dimethylnon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tris(iridium)

2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-[1]benzofuro[3,2-g]quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-[1]benzothiolo[3,2-g]quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-4-phenyl-[1]benzofuro[3,2-g]quinoline;6-hydroxy-2,8-dimethylnon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tris(iridium) (PubChem CID 160794320) has the molecular formula C104H104Ir3N3O8S-3 and a molecular weight of 2132.71 g/mol. Its IUPAC name is 2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-[1]benzofuro[3,2-g]quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-[1]benzothiolo[3,2-g]quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-4-phenyl-[1]benzofuro[3,2-g]quinoline;6-hydroxy-2,8-dimethylnon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tris(iridium).

Molecular Properties

• Compound Name: 2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-[1]benzofuro[3,2-g]quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-[1]benzothiolo[3,2-g]quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-4-phenyl-[1]benzofuro[3,2-g]quinoline;6-hydroxy-2,8-dimethylnon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tris(iridium)
• PubChem CID: 160794320
• Molecular Formula: C104H104Ir3N3O8S-3
• Molecular Weight: 2132.71 g/mol
• Exact Mass: 2133.64
• IUPAC Name: 2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-[1]benzofuro[3,2-g]quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-[1]benzothiolo[3,2-g]quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-4-phenyl-[1]benzofuro[3,2-g]quinoline;6-hydroxy-2,8-dimethylnon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tris(iridium)
• SMILES: CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)CC(=O)C=C(O)CC(C)C.Cc1[c-]c(-c2cc(-c3ccccc3)c3cc4c(cc3n2)oc2ccccc24)cc(C)c1.Cc1[c-]c(-c2cc(CC(C)C)c3cc4c(cc3n2)oc2ccccc24)cc(C)c1.Cc1[c-]c(-c2cc(CC(C)C)c3cc4c(cc3n2)sc2ccccc24)cc(C)c1.[Ir].[Ir].[Ir]
• InChI: InChI=1S/C29H20NO.C27H24NO.C27H24NS.C11H20O2.2C5H8O2.3Ir/c1-18-12-19(2)14-21(13-18)26-16-23(20-8-4-3-5-9-20)24-15-25-22-10-6-7-11-28(22)31-29(25)17-27(24)30-26;2*1-16(2)9-19-13-24(20-11-17(3)10-18(4)12-20)28-25-15-27-23(14-22(19)25)21-7-5-6-8-26(21)29-27;1-8(2)5-10(12)7-11(13)6-9(3)4;2*1-4(6)3-5(2)7;;;/h3-13,15-17H,1-2H3;2*5-8,10-11,13-16H,9H2,1-4H3;7-9,12H,5-6H2,1-4H3;2*3,6H,1-2H3;;;/q3*-1
• InChIKey: QLRDCXHNIHPURS-UHFFFAOYSA-N
• XLogP: 28.34
• TPSA: 176.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2132.71
LogP ≤ 5	28.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-[1]benzofuro[3,2-g]quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-[1]benzothiolo[3,2-g]quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-4-phenyl-[1]benzofuro[3,2-g]quinoline;6-hydroxy-2,8-dimethylnon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tris(iridium)?

The IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-[1]benzofuro[3,2-g]quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-[1]benzothiolo[3,2-g]quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-4-phenyl-[1]benzofuro[3,2-g]quinoline;6-hydroxy-2,8-dimethylnon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tris(iridium) (CID 160794320) is 2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-[1]benzofuro[3,2-g]quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-[1]benzothiolo[3,2-g]quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-4-phenyl-[1]benzofuro[3,2-g]quinoline;6-hydroxy-2,8-dimethylnon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tris(iridium).

What is the SMILES notation for 2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-[1]benzofuro[3,2-g]quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-[1]benzothiolo[3,2-g]quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-4-phenyl-[1]benzofuro[3,2-g]quinoline;6-hydroxy-2,8-dimethylnon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tris(iridium)?

The canonical SMILES for 2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-[1]benzofuro[3,2-g]quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-[1]benzothiolo[3,2-g]quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-4-phenyl-[1]benzofuro[3,2-g]quinoline;6-hydroxy-2,8-dimethylnon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tris(iridium) is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)CC(=O)C=C(O)CC(C)C.Cc1[c-]c(-c2cc(-c3ccccc3)c3cc4c(cc3n2)oc2ccccc24)cc(C)c1.Cc1[c-]c(-c2cc(CC(C)C)c3cc4c(cc3n2)oc2ccccc24)cc(C)c1.Cc1[c-]c(-c2cc(CC(C)C)c3cc4c(cc3n2)sc2ccccc24)cc(C)c1.[Ir].[Ir].[Ir].

What is the InChIKey of 2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-[1]benzofuro[3,2-g]quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-[1]benzothiolo[3,2-g]quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-4-phenyl-[1]benzofuro[3,2-g]quinoline;6-hydroxy-2,8-dimethylnon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tris(iridium)?

The InChIKey is QLRDCXHNIHPURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20NO.C27H24NO.C27H24NS.C11H20O2.2C5H8O2.3Ir/c1-18-12-19(2)14-21(13-18)26-16-23(20-8-4-3-5-9-20)24-15-25-22-10-6-7-11-28(22)31-29(25)17-27(24)30-26;2*1-16(2)9-19-13-24(20-11-17(3)10-18(4)12-20)28-25-15-27-23(14-22(19)25)21-7-5-6-8-26(21)29-27;1-8(2)5-10(12)7-11(13)6-9(3)4;2*1-4(6)3-5(2)7;;;/h3-13,15-17H,1-2H3;2*5-8,10-11,13-16H,9H2,1-4H3;7-9,12H,5-6H2,1-4H3;2*3,6H,1-2H3;;;/q3*-1;;;;;;.

What are the key properties of 2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-[1]benzofuro[3,2-g]quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-[1]benzothiolo[3,2-g]quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-4-phenyl-[1]benzofuro[3,2-g]quinoline;6-hydroxy-2,8-dimethylnon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tris(iridium)?

2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-[1]benzofuro[3,2-g]quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-[1]benzothiolo[3,2-g]quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-4-phenyl-[1]benzofuro[3,2-g]quinoline;6-hydroxy-2,8-dimethylnon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tris(iridium) has a molecular weight of 2132.71 g/mol, XLogP of 28.34, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-[1]benzofuro[3,2-g]quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-[1]benzothiolo[3,2-g]quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-4-phenyl-[1]benzofuro[3,2-g]quinoline;6-hydroxy-2,8-dimethylnon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tris(iridium) is sourced from PubChem (CID 160794320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).