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;pentakis(iridium);3-phenyl-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;5-phenyl-3-(3-phenylbenzene-6-id-1-yl)-1,2-benzoxazole;2-phenyl-4-pyridin-3-ylpyridine;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);4-pyridin-4-ylpyridine-2-carboxylic acid

C194H134Ir5N15O6S-9 — CID 160793188

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;pentakis(iridium);3-phenyl-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;5-phenyl-3-(3-phenylbenzene-6-id-1-yl)-1,2-benzoxazole;2-phenyl-4-pyridin-3-ylpyridine;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);4-pyridin-4-ylpyridine-2-carboxylic acid

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;pentakis(iridium);3-phenyl-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;5-phenyl-3-(3-phenylbenzene-6-id-1-yl)-1,2-benzoxazole;2-phenyl-4-pyridin-3-ylpyridine;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);4-pyridin-4-ylpyridine-2-carboxylic acid (PubChem CID 160793188) has the molecular formula C194H134Ir5N15O6S-9 and a molecular weight of 3764.46 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;pentakis(iridium);3-phenyl-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;5-phenyl-3-(3-phenylbenzene-6-id-1-yl)-1,2-benzoxazole;2-phenyl-4-pyridin-3-ylpyridine;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);4-pyridin-4-ylpyridine-2-carboxylic acid.

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;pentakis(iridium);3-phenyl-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;5-phenyl-3-(3-phenylbenzene-6-id-1-yl)-1,2-benzoxazole;2-phenyl-4-pyridin-3-ylpyridine;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);4-pyridin-4-ylpyridine-2-carboxylic acid
• PubChem CID: 160793188
• Molecular Formula: C194H134Ir5N15O6S-9
• Molecular Weight: 3764.46 g/mol
• Exact Mass: 3765.86
• 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;pentakis(iridium);3-phenyl-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;5-phenyl-3-(3-phenylbenzene-6-id-1-yl)-1,2-benzoxazole;2-phenyl-4-pyridin-3-ylpyridine;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);4-pyridin-4-ylpyridine-2-carboxylic acid
• SMILES: 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.O=C(O)c1cc(-c2ccncc2)ccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc(-c2ccccc2)cc1-c1noc2ccc(-c3ccccc3)cc12.[c-]1ccccc1-c1cc(-c2cccnc2)ccn1.[c-]1ccccc1-c1nccc2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc12.[c-]1ccccc1-c1noc2cc3ccc4cccc5ccc(c12)c3c45.[c-]1ccccc1-c1noc2ccccc12.[c-]1ccccc1-c1nsc2cc3ccc4cccc5ccc(c12)c3c45
• InChI: InChI=1S/C30H19N4.C25H16NO.C23H12NO.C23H12NS.2C18H16N.C17H16NO.C16H11N2.C13H8NO.C11H8N2O2.5Ir/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;1-3-8-18(9-4-1)20-12-7-13-22(16-20)25-23-17-21(14-15-24(23)27-26-25)19-10-5-2-6-11-19;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*1-13(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;1-2-5-13(6-3-1)16-11-14(8-10-18-16)15-7-4-9-17-12-15;1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)15-14-13;14-11(15)10-7-9(3-6-13-10)8-1-4-12-5-2-8;;;;;/h1-10,12-20H;1-12,14-17H;2*1-5,7-13H;2*3-7,9-13H,1-2H3;5,7-9H,1-4H3;1-5,7-12H;1-6,8-9H;1-7H,(H,14,15);;;;;/q9*-1
• InChIKey: UUEZPXWNQJOYLQ-UHFFFAOYSA-N
• XLogP: 49.28
• TPSA: 283.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 221
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3764.46
LogP ≤ 5	49.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', '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;pentakis(iridium);3-phenyl-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;5-phenyl-3-(3-phenylbenzene-6-id-1-yl)-1,2-benzoxazole;2-phenyl-4-pyridin-3-ylpyridine;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);4-pyridin-4-ylpyridine-2-carboxylic acid?

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;pentakis(iridium);3-phenyl-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;5-phenyl-3-(3-phenylbenzene-6-id-1-yl)-1,2-benzoxazole;2-phenyl-4-pyridin-3-ylpyridine;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);4-pyridin-4-ylpyridine-2-carboxylic acid (CID 160793188) 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;pentakis(iridium);3-phenyl-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;5-phenyl-3-(3-phenylbenzene-6-id-1-yl)-1,2-benzoxazole;2-phenyl-4-pyridin-3-ylpyridine;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);4-pyridin-4-ylpyridine-2-carboxylic acid.

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;pentakis(iridium);3-phenyl-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;5-phenyl-3-(3-phenylbenzene-6-id-1-yl)-1,2-benzoxazole;2-phenyl-4-pyridin-3-ylpyridine;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);4-pyridin-4-ylpyridine-2-carboxylic acid?

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;pentakis(iridium);3-phenyl-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;5-phenyl-3-(3-phenylbenzene-6-id-1-yl)-1,2-benzoxazole;2-phenyl-4-pyridin-3-ylpyridine;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);4-pyridin-4-ylpyridine-2-carboxylic acid is 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.O=C(O)c1cc(-c2ccncc2)ccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc(-c2ccccc2)cc1-c1noc2ccc(-c3ccccc3)cc12.[c-]1ccccc1-c1cc(-c2cccnc2)ccn1.[c-]1ccccc1-c1nccc2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc12.[c-]1ccccc1-c1noc2cc3ccc4cccc5ccc(c12)c3c45.[c-]1ccccc1-c1noc2ccccc12.[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;pentakis(iridium);3-phenyl-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;5-phenyl-3-(3-phenylbenzene-6-id-1-yl)-1,2-benzoxazole;2-phenyl-4-pyridin-3-ylpyridine;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);4-pyridin-4-ylpyridine-2-carboxylic acid?

The InChIKey is UUEZPXWNQJOYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19N4.C25H16NO.C23H12NO.C23H12NS.2C18H16N.C17H16NO.C16H11N2.C13H8NO.C11H8N2O2.5Ir/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;1-3-8-18(9-4-1)20-12-7-13-22(16-20)25-23-17-21(14-15-24(23)27-26-25)19-10-5-2-6-11-19;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*1-13(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;1-2-5-13(6-3-1)16-11-14(8-10-18-16)15-7-4-9-17-12-15;1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)15-14-13;14-11(15)10-7-9(3-6-13-10)8-1-4-12-5-2-8;;;;;/h1-10,12-20H;1-12,14-17H;2*1-5,7-13H;2*3-7,9-13H,1-2H3;5,7-9H,1-4H3;1-5,7-12H;1-6,8-9H;1-7H,(H,14,15);;;;;/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;pentakis(iridium);3-phenyl-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;5-phenyl-3-(3-phenylbenzene-6-id-1-yl)-1,2-benzoxazole;2-phenyl-4-pyridin-3-ylpyridine;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);4-pyridin-4-ylpyridine-2-carboxylic acid?

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;pentakis(iridium);3-phenyl-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;5-phenyl-3-(3-phenylbenzene-6-id-1-yl)-1,2-benzoxazole;2-phenyl-4-pyridin-3-ylpyridine;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);4-pyridin-4-ylpyridine-2-carboxylic acid has a molecular weight of 3764.46 g/mol, XLogP of 49.28, 19 rotatable bonds, 1 hydrogen bond donors, and 21 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;pentakis(iridium);3-phenyl-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;5-phenyl-3-(3-phenylbenzene-6-id-1-yl)-1,2-benzoxazole;2-phenyl-4-pyridin-3-ylpyridine;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);4-pyridin-4-ylpyridine-2-carboxylic acid is sourced from PubChem (CID 160793188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).