2-(4-tert-butylbenzene-6-id-1-yl)pyridine;1-tert-butyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;2-(3-cyclopentylbenzene-6-id-1-yl)pyridine;3-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;tris(iridium);bis(iridium(3+));1-methyl-3-(3-phenylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;3-phenylnaphtho[2,3-f][1,2]benzoxazole;3-phenyl-[1,2]oxazolo[4,5-c]pyridine

C179H145Ir5N15O4S2-6 — CID 162124678

About 2-(4-tert-butylbenzene-6-id-1-yl)pyridine;1-tert-butyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;2-(3-cyclopentylbenzene-6-id-1-yl)pyridine;3-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;tris(iridium);bis(iridium(3+));1-methyl-3-(3-phenylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;3-phenylnaphtho[2,3-f][1,2]benzoxazole;3-phenyl-[1,2]oxazolo[4,5-c]pyridine

2-(4-tert-butylbenzene-6-id-1-yl)pyridine;1-tert-butyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;2-(3-cyclopentylbenzene-6-id-1-yl)pyridine;3-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;tris(iridium);bis(iridium(3+));1-methyl-3-(3-phenylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;3-phenylnaphtho[2,3-f][1,2]benzoxazole;3-phenyl-[1,2]oxazolo[4,5-c]pyridine (PubChem CID 162124678) has the molecular formula C179H145Ir5N15O4S2-6 and a molecular weight of 3595.45 g/mol. Its IUPAC name is 2-(4-tert-butylbenzene-6-id-1-yl)pyridine;1-tert-butyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;2-(3-cyclopentylbenzene-6-id-1-yl)pyridine;3-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;tris(iridium);bis(iridium(3+));1-methyl-3-(3-phenylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;3-phenylnaphtho[2,3-f][1,2]benzoxazole;3-phenyl-[1,2]oxazolo[4,5-c]pyridine.

Molecular Properties

• Compound Name: 2-(4-tert-butylbenzene-6-id-1-yl)pyridine;1-tert-butyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;2-(3-cyclopentylbenzene-6-id-1-yl)pyridine;3-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;tris(iridium);bis(iridium(3+));1-methyl-3-(3-phenylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;3-phenylnaphtho[2,3-f][1,2]benzoxazole;3-phenyl-[1,2]oxazolo[4,5-c]pyridine
• PubChem CID: 162124678
• Molecular Formula: C179H145Ir5N15O4S2-6
• Molecular Weight: 3595.45 g/mol
• Exact Mass: 3596.92
• IUPAC Name: 2-(4-tert-butylbenzene-6-id-1-yl)pyridine;1-tert-butyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;2-(3-cyclopentylbenzene-6-id-1-yl)pyridine;3-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;tris(iridium);bis(iridium(3+));1-methyl-3-(3-phenylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;3-phenylnaphtho[2,3-f][1,2]benzoxazole;3-phenyl-[1,2]oxazolo[4,5-c]pyridine
• SMILES: CC(C)(C)c1c[c-]c(-c2ccccn2)cc1.CC(C)c1cc[c-]c(N2C=CN(C(C)(C)C)[CH-]2)c1.CCCCCCc1ccc2c(c1)c1cc[c-]c(-c3ccccn3)c1n2-c1ccccn1.CN1[CH-]N(c2[c-]ccc(-c3ccccc3)c2)c2ccccc21.[Ir+3].[Ir+3].[Ir].[Ir].[Ir].[c-]1ccc(-c2cccc3c2sc2ccccc23)cc1-c1noc2ccccc12.[c-]1ccc(C2CCCC2)cc1-c1ccccn1.[c-]1ccccc1-c1noc2cc3cc4ccccc4cc3cc12.[c-]1ccccc1-c1noc2ccccc12.[c-]1ccccc1-c1noc2ccncc12.[c-]1ccccc1-c1nsc2ccccc12
• InChI: InChI=1S/C28H26N3.C25H14NOS.C21H12NO.C20H16N2.C16H22N2.C16H16N.C15H16N.C13H8NO.C13H8NS.C12H7N2O.5Ir/c1-2-3-4-5-11-21-16-17-26-24(20-21)22-12-10-13-23(25-14-6-8-18-29-25)28(22)31(26)27-15-7-9-19-30-27;1-3-13-22-21(10-1)24(26-27-22)17-8-5-7-16(15-17)18-11-6-12-20-19-9-2-4-14-23(19)28-25(18)20;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;1-21-15-22(20-13-6-5-12-19(20)21)18-11-7-10-17(14-18)16-8-3-2-4-9-16;1-13(2)14-7-6-8-15(11-14)17-9-10-18(12-17)16(3,4)5;1-2-7-13(6-1)14-8-5-9-15(12-14)16-10-3-4-11-17-16;1-15(2,3)13-9-7-12(8-10-13)14-6-4-5-11-16-14;2*1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)15-14-13;1-2-4-9(5-3-1)12-10-8-13-7-6-11(10)15-14-12;;;;;/h6-10,12,14-20H,2-5,11H2,1H3;1-7,9-15H;1-6,8-13H;2-10,12-15H,1H3;6-7,9-13H,1-5H3;3-5,8,10-13H,1-2,6-7H2;4-7,9-11H,1-3H3;2*1-6,8-9H;1-4,6-8H;;;;;/q3*-1;2*-2;5*-1;;;;2*+3
• InChIKey: SWVPUPJJYBKNOD-UHFFFAOYSA-N
• XLogP: 46.87
• TPSA: 199.35 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 205
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3595.45
LogP ≤ 5	46.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylbenzene-6-id-1-yl)pyridine;1-tert-butyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;2-(3-cyclopentylbenzene-6-id-1-yl)pyridine;3-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;tris(iridium);bis(iridium(3+));1-methyl-3-(3-phenylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;3-phenylnaphtho[2,3-f][1,2]benzoxazole;3-phenyl-[1,2]oxazolo[4,5-c]pyridine?

The IUPAC name of 2-(4-tert-butylbenzene-6-id-1-yl)pyridine;1-tert-butyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;2-(3-cyclopentylbenzene-6-id-1-yl)pyridine;3-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;tris(iridium);bis(iridium(3+));1-methyl-3-(3-phenylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;3-phenylnaphtho[2,3-f][1,2]benzoxazole;3-phenyl-[1,2]oxazolo[4,5-c]pyridine (CID 162124678) is 2-(4-tert-butylbenzene-6-id-1-yl)pyridine;1-tert-butyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;2-(3-cyclopentylbenzene-6-id-1-yl)pyridine;3-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;tris(iridium);bis(iridium(3+));1-methyl-3-(3-phenylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;3-phenylnaphtho[2,3-f][1,2]benzoxazole;3-phenyl-[1,2]oxazolo[4,5-c]pyridine.

What is the SMILES notation for 2-(4-tert-butylbenzene-6-id-1-yl)pyridine;1-tert-butyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;2-(3-cyclopentylbenzene-6-id-1-yl)pyridine;3-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;tris(iridium);bis(iridium(3+));1-methyl-3-(3-phenylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;3-phenylnaphtho[2,3-f][1,2]benzoxazole;3-phenyl-[1,2]oxazolo[4,5-c]pyridine?

The canonical SMILES for 2-(4-tert-butylbenzene-6-id-1-yl)pyridine;1-tert-butyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;2-(3-cyclopentylbenzene-6-id-1-yl)pyridine;3-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;tris(iridium);bis(iridium(3+));1-methyl-3-(3-phenylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;3-phenylnaphtho[2,3-f][1,2]benzoxazole;3-phenyl-[1,2]oxazolo[4,5-c]pyridine is CC(C)(C)c1c[c-]c(-c2ccccn2)cc1.CC(C)c1cc[c-]c(N2C=CN(C(C)(C)C)[CH-]2)c1.CCCCCCc1ccc2c(c1)c1cc[c-]c(-c3ccccn3)c1n2-c1ccccn1.CN1[CH-]N(c2[c-]ccc(-c3ccccc3)c2)c2ccccc21.[Ir+3].[Ir+3].[Ir].[Ir].[Ir].[c-]1ccc(-c2cccc3c2sc2ccccc23)cc1-c1noc2ccccc12.[c-]1ccc(C2CCCC2)cc1-c1ccccn1.[c-]1ccccc1-c1noc2cc3cc4ccccc4cc3cc12.[c-]1ccccc1-c1noc2ccccc12.[c-]1ccccc1-c1noc2ccncc12.[c-]1ccccc1-c1nsc2ccccc12.

What is the InChIKey of 2-(4-tert-butylbenzene-6-id-1-yl)pyridine;1-tert-butyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;2-(3-cyclopentylbenzene-6-id-1-yl)pyridine;3-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;tris(iridium);bis(iridium(3+));1-methyl-3-(3-phenylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;3-phenylnaphtho[2,3-f][1,2]benzoxazole;3-phenyl-[1,2]oxazolo[4,5-c]pyridine?

The InChIKey is SWVPUPJJYBKNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N3.C25H14NOS.C21H12NO.C20H16N2.C16H22N2.C16H16N.C15H16N.C13H8NO.C13H8NS.C12H7N2O.5Ir/c1-2-3-4-5-11-21-16-17-26-24(20-21)22-12-10-13-23(25-14-6-8-18-29-25)28(22)31(26)27-15-7-9-19-30-27;1-3-13-22-21(10-1)24(26-27-22)17-8-5-7-16(15-17)18-11-6-12-20-19-9-2-4-14-23(19)28-25(18)20;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;1-21-15-22(20-13-6-5-12-19(20)21)18-11-7-10-17(14-18)16-8-3-2-4-9-16;1-13(2)14-7-6-8-15(11-14)17-9-10-18(12-17)16(3,4)5;1-2-7-13(6-1)14-8-5-9-15(12-14)16-10-3-4-11-17-16;1-15(2,3)13-9-7-12(8-10-13)14-6-4-5-11-16-14;2*1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)15-14-13;1-2-4-9(5-3-1)12-10-8-13-7-6-11(10)15-14-12;;;;;/h6-10,12,14-20H,2-5,11H2,1H3;1-7,9-15H;1-6,8-13H;2-10,12-15H,1H3;6-7,9-13H,1-5H3;3-5,8,10-13H,1-2,6-7H2;4-7,9-11H,1-3H3;2*1-6,8-9H;1-4,6-8H;;;;;/q3*-1;2*-2;5*-1;;;;2*+3.

What are the key properties of 2-(4-tert-butylbenzene-6-id-1-yl)pyridine;1-tert-butyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;2-(3-cyclopentylbenzene-6-id-1-yl)pyridine;3-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;tris(iridium);bis(iridium(3+));1-methyl-3-(3-phenylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;3-phenylnaphtho[2,3-f][1,2]benzoxazole;3-phenyl-[1,2]oxazolo[4,5-c]pyridine?

2-(4-tert-butylbenzene-6-id-1-yl)pyridine;1-tert-butyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;2-(3-cyclopentylbenzene-6-id-1-yl)pyridine;3-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;tris(iridium);bis(iridium(3+));1-methyl-3-(3-phenylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;3-phenylnaphtho[2,3-f][1,2]benzoxazole;3-phenyl-[1,2]oxazolo[4,5-c]pyridine has a molecular weight of 3595.45 g/mol, XLogP of 46.87, 20 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butylbenzene-6-id-1-yl)pyridine;1-tert-butyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;2-(3-cyclopentylbenzene-6-id-1-yl)pyridine;3-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;tris(iridium);bis(iridium(3+));1-methyl-3-(3-phenylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;3-phenylnaphtho[2,3-f][1,2]benzoxazole;3-phenyl-[1,2]oxazolo[4,5-c]pyridine is sourced from PubChem (CID 162124678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).