3-(2,4-dimethylbenzene-6-id-1-yl)-4,6-dimethyl-1,2-benzoxazole;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-phenylisoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);4-methyl-2-(3-propan-2-ylbenzene-6-id-1-yl)pyridine;3-phenylnaphtho[2,3-f][1,2]benzothiazole;3-phenylnaphtho[2,3-f][1,2]benzoxazole;3-phenyl-5-oxa-4-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene;3-phenyl-5-thia-4-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene;bis(1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline)

C197H151Ir5N12O5S2-9 — CID 157406898

About 3-(2,4-dimethylbenzene-6-id-1-yl)-4,6-dimethyl-1,2-benzoxazole;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-phenylisoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);4-methyl-2-(3-propan-2-ylbenzene-6-id-1-yl)pyridine;3-phenylnaphtho[2,3-f][1,2]benzothiazole;3-phenylnaphtho[2,3-f][1,2]benzoxazole;3-phenyl-5-oxa-4-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene;3-phenyl-5-thia-4-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene;bis(1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline)

3-(2,4-dimethylbenzene-6-id-1-yl)-4,6-dimethyl-1,2-benzoxazole;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-phenylisoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);4-methyl-2-(3-propan-2-ylbenzene-6-id-1-yl)pyridine;3-phenylnaphtho[2,3-f][1,2]benzothiazole;3-phenylnaphtho[2,3-f][1,2]benzoxazole;3-phenyl-5-oxa-4-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene;3-phenyl-5-thia-4-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene;bis(1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline) (PubChem CID 157406898) has the molecular formula C197H151Ir5N12O5S2-9 and a molecular weight of 3791.67 g/mol. Its IUPAC name is 3-(2,4-dimethylbenzene-6-id-1-yl)-4,6-dimethyl-1,2-benzoxazole;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-phenylisoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);4-methyl-2-(3-propan-2-ylbenzene-6-id-1-yl)pyridine;3-phenylnaphtho[2,3-f][1,2]benzothiazole;3-phenylnaphtho[2,3-f][1,2]benzoxazole;3-phenyl-5-oxa-4-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene;3-phenyl-5-thia-4-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene;bis(1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline).

Molecular Properties

• Compound Name: 3-(2,4-dimethylbenzene-6-id-1-yl)-4,6-dimethyl-1,2-benzoxazole;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-phenylisoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);4-methyl-2-(3-propan-2-ylbenzene-6-id-1-yl)pyridine;3-phenylnaphtho[2,3-f][1,2]benzothiazole;3-phenylnaphtho[2,3-f][1,2]benzoxazole;3-phenyl-5-oxa-4-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene;3-phenyl-5-thia-4-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene;bis(1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline)
• PubChem CID: 157406898
• Molecular Formula: C197H151Ir5N12O5S2-9
• Molecular Weight: 3791.67 g/mol
• Exact Mass: 3792.96
• IUPAC Name: 3-(2,4-dimethylbenzene-6-id-1-yl)-4,6-dimethyl-1,2-benzoxazole;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-phenylisoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);4-methyl-2-(3-propan-2-ylbenzene-6-id-1-yl)pyridine;3-phenylnaphtho[2,3-f][1,2]benzothiazole;3-phenylnaphtho[2,3-f][1,2]benzoxazole;3-phenyl-5-oxa-4-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene;3-phenyl-5-thia-4-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene;bis(1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline)
• SMILES: CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)c1cc[c-]c(-c2nccc3ccccc23)c1.CC(C)c1cc[c-]c(-c2nccc3ccccc23)c1.Cc1c[c-]c(-c2noc3cc(C)cc(C)c23)c(C)c1.Cc1ccnc(-c2[c-]ccc(C(C)C)c2)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccc2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc12.[c-]1ccccc1-c1noc2cc3cc4ccccc4cc3cc12.[c-]1ccccc1-c1noc2cc3ccc4cccc5ccc(c12)c3c45.[c-]1ccccc1-c1nsc2cc3cc4ccccc4cc3cc12.[c-]1ccccc1-c1nsc2cc3ccc4cccc5ccc(c12)c3c45
• InChI: InChI=1S/C30H19N4.C23H12NO.C23H12NS.C21H12NO.C21H12NS.2C18H16N.C17H16NO.C15H16N.C11H20O2.5Ir/c1-4-10-21(11-5-1)27-26-17-16-25(20-24(26)18-19-31-27)30-33-28(22-12-6-2-7-13-22)32-29(34-30)23-14-8-3-9-15-23;2*1-2-5-16(6-3-1)23-22-18-12-11-15-8-4-7-14-9-10-17(21(18)20(14)15)13-19(22)25-24-23;2*1-2-6-14(7-3-1)21-19-12-17-10-15-8-4-5-9-16(15)11-18(17)13-20(19)23-22-21;2*1-13(2)15-7-5-8-16(12-15)18-17-9-4-3-6-14(17)10-11-19-18;1-10-5-6-14(12(3)7-10)17-16-13(4)8-11(2)9-15(16)19-18-17;1-11(2)13-5-4-6-14(10-13)15-9-12(3)7-8-16-15;1-10(2,3)8(12)7-9(13)11(4,5)6;;;;;/h1-10,12-20H;2*1-5,7-13H;2*1-6,8-13H;2*3-7,9-13H,1-2H3;5,7-9H,1-4H3;4-5,7-11H,1-3H3;7,12H,1-6H3;;;;;/q9*-1
• InChIKey: XQWWNOFLRNJBQH-UHFFFAOYSA-N
• XLogP: 52.65
• TPSA: 231.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 221
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3791.67
LogP ≤ 5	52.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylbenzene-6-id-1-yl)-4,6-dimethyl-1,2-benzoxazole;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-phenylisoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);4-methyl-2-(3-propan-2-ylbenzene-6-id-1-yl)pyridine;3-phenylnaphtho[2,3-f][1,2]benzothiazole;3-phenylnaphtho[2,3-f][1,2]benzoxazole;3-phenyl-5-oxa-4-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene;3-phenyl-5-thia-4-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene;bis(1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline)?

The IUPAC name of 3-(2,4-dimethylbenzene-6-id-1-yl)-4,6-dimethyl-1,2-benzoxazole;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-phenylisoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);4-methyl-2-(3-propan-2-ylbenzene-6-id-1-yl)pyridine;3-phenylnaphtho[2,3-f][1,2]benzothiazole;3-phenylnaphtho[2,3-f][1,2]benzoxazole;3-phenyl-5-oxa-4-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene;3-phenyl-5-thia-4-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene;bis(1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline) (CID 157406898) is 3-(2,4-dimethylbenzene-6-id-1-yl)-4,6-dimethyl-1,2-benzoxazole;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-phenylisoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);4-methyl-2-(3-propan-2-ylbenzene-6-id-1-yl)pyridine;3-phenylnaphtho[2,3-f][1,2]benzothiazole;3-phenylnaphtho[2,3-f][1,2]benzoxazole;3-phenyl-5-oxa-4-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene;3-phenyl-5-thia-4-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene;bis(1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline).

What is the SMILES notation for 3-(2,4-dimethylbenzene-6-id-1-yl)-4,6-dimethyl-1,2-benzoxazole;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-phenylisoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);4-methyl-2-(3-propan-2-ylbenzene-6-id-1-yl)pyridine;3-phenylnaphtho[2,3-f][1,2]benzothiazole;3-phenylnaphtho[2,3-f][1,2]benzoxazole;3-phenyl-5-oxa-4-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene;3-phenyl-5-thia-4-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene;bis(1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline)?

The canonical SMILES for 3-(2,4-dimethylbenzene-6-id-1-yl)-4,6-dimethyl-1,2-benzoxazole;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-phenylisoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);4-methyl-2-(3-propan-2-ylbenzene-6-id-1-yl)pyridine;3-phenylnaphtho[2,3-f][1,2]benzothiazole;3-phenylnaphtho[2,3-f][1,2]benzoxazole;3-phenyl-5-oxa-4-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene;3-phenyl-5-thia-4-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene;bis(1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline) is CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)c1cc[c-]c(-c2nccc3ccccc23)c1.CC(C)c1cc[c-]c(-c2nccc3ccccc23)c1.Cc1c[c-]c(-c2noc3cc(C)cc(C)c23)c(C)c1.Cc1ccnc(-c2[c-]ccc(C(C)C)c2)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccc2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc12.[c-]1ccccc1-c1noc2cc3cc4ccccc4cc3cc12.[c-]1ccccc1-c1noc2cc3ccc4cccc5ccc(c12)c3c45.[c-]1ccccc1-c1nsc2cc3cc4ccccc4cc3cc12.[c-]1ccccc1-c1nsc2cc3ccc4cccc5ccc(c12)c3c45.

What is the InChIKey of 3-(2,4-dimethylbenzene-6-id-1-yl)-4,6-dimethyl-1,2-benzoxazole;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-phenylisoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);4-methyl-2-(3-propan-2-ylbenzene-6-id-1-yl)pyridine;3-phenylnaphtho[2,3-f][1,2]benzothiazole;3-phenylnaphtho[2,3-f][1,2]benzoxazole;3-phenyl-5-oxa-4-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene;3-phenyl-5-thia-4-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene;bis(1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline)?

The InChIKey is XQWWNOFLRNJBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19N4.C23H12NO.C23H12NS.C21H12NO.C21H12NS.2C18H16N.C17H16NO.C15H16N.C11H20O2.5Ir/c1-4-10-21(11-5-1)27-26-17-16-25(20-24(26)18-19-31-27)30-33-28(22-12-6-2-7-13-22)32-29(34-30)23-14-8-3-9-15-23;2*1-2-5-16(6-3-1)23-22-18-12-11-15-8-4-7-14-9-10-17(21(18)20(14)15)13-19(22)25-24-23;2*1-2-6-14(7-3-1)21-19-12-17-10-15-8-4-5-9-16(15)11-18(17)13-20(19)23-22-21;2*1-13(2)15-7-5-8-16(12-15)18-17-9-4-3-6-14(17)10-11-19-18;1-10-5-6-14(12(3)7-10)17-16-13(4)8-11(2)9-15(16)19-18-17;1-11(2)13-5-4-6-14(10-13)15-9-12(3)7-8-16-15;1-10(2,3)8(12)7-9(13)11(4,5)6;;;;;/h1-10,12-20H;2*1-5,7-13H;2*1-6,8-13H;2*3-7,9-13H,1-2H3;5,7-9H,1-4H3;4-5,7-11H,1-3H3;7,12H,1-6H3;;;;;/q9*-1;;;;;;.

What are the key properties of 3-(2,4-dimethylbenzene-6-id-1-yl)-4,6-dimethyl-1,2-benzoxazole;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-phenylisoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);4-methyl-2-(3-propan-2-ylbenzene-6-id-1-yl)pyridine;3-phenylnaphtho[2,3-f][1,2]benzothiazole;3-phenylnaphtho[2,3-f][1,2]benzoxazole;3-phenyl-5-oxa-4-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene;3-phenyl-5-thia-4-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene;bis(1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline)?

3-(2,4-dimethylbenzene-6-id-1-yl)-4,6-dimethyl-1,2-benzoxazole;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-phenylisoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);4-methyl-2-(3-propan-2-ylbenzene-6-id-1-yl)pyridine;3-phenylnaphtho[2,3-f][1,2]benzothiazole;3-phenylnaphtho[2,3-f][1,2]benzoxazole;3-phenyl-5-oxa-4-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene;3-phenyl-5-thia-4-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene;bis(1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline) has a molecular weight of 3791.67 g/mol, XLogP of 52.65, 16 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dimethylbenzene-6-id-1-yl)-4,6-dimethyl-1,2-benzoxazole;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-phenylisoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);4-methyl-2-(3-propan-2-ylbenzene-6-id-1-yl)pyridine;3-phenylnaphtho[2,3-f][1,2]benzothiazole;3-phenylnaphtho[2,3-f][1,2]benzoxazole;3-phenyl-5-oxa-4-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene;3-phenyl-5-thia-4-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene;bis(1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline) is sourced from PubChem (CID 157406898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).