2-(3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;2-dibenzothiophen-4-yl-4-propan-2-ylpyridine;ethanol;bis(iridium);methanol;3-phenyl-1,2-benzoxazole;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole

C70H66Ir2N5O6S2-3 — CID 159728096

About 2-(3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;2-dibenzothiophen-4-yl-4-propan-2-ylpyridine;ethanol;bis(iridium);methanol;3-phenyl-1,2-benzoxazole;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole

2-(3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;2-dibenzothiophen-4-yl-4-propan-2-ylpyridine;ethanol;bis(iridium);methanol;3-phenyl-1,2-benzoxazole;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole (PubChem CID 159728096) has the molecular formula C70H66Ir2N5O6S2-3 and a molecular weight of 1521.89 g/mol. Its IUPAC name is 2-(3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;2-dibenzothiophen-4-yl-4-propan-2-ylpyridine;ethanol;bis(iridium);methanol;3-phenyl-1,2-benzoxazole;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole.

Molecular Properties

• Compound Name: 2-(3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;2-dibenzothiophen-4-yl-4-propan-2-ylpyridine;ethanol;bis(iridium);methanol;3-phenyl-1,2-benzoxazole;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole
• PubChem CID: 159728096
• Molecular Formula: C70H66Ir2N5O6S2-3
• Molecular Weight: 1521.89 g/mol
• Exact Mass: 1522.37
• IUPAC Name: 2-(3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;2-dibenzothiophen-4-yl-4-propan-2-ylpyridine;ethanol;bis(iridium);methanol;3-phenyl-1,2-benzoxazole;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole
• SMILES: CC(C)c1ccnc(-c2[c-]ccc3c2sc2ccccc23)c1.CC(C)c1ccnc(-c2cccc3c2sc2ccccc23)c1.CCO.CO.CO.CO.[Ir].[Ir].[c-]1ccccc1-c1noc2ccccc12.[c-]1ncccc1-c1noc2ccccc12
• InChI: InChI=1S/C20H17NS.C20H16NS.C13H8NO.C12H7N2O.C2H6O.3CH4O.2Ir/c2*1-13(2)14-10-11-21-18(12-14)17-8-5-7-16-15-6-3-4-9-19(15)22-20(16)17;1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)15-14-13;1-2-6-11-10(5-1)12(14-15-11)9-4-3-7-13-8-9;1-2-3;3*1-2;;/h3-13H,1-2H3;3-7,9-13H,1-2H3;1-6,8-9H;1-7H;3H,2H2,1H3;3*2H,1H3;;/q;3*-1
• InChIKey: GOZCSCCUEAHSJP-UHFFFAOYSA-N
• XLogP: 17.08
• TPSA: 171.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1521.89
LogP ≤ 5	17.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;2-dibenzothiophen-4-yl-4-propan-2-ylpyridine;ethanol;bis(iridium);methanol;3-phenyl-1,2-benzoxazole;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole?

The IUPAC name of 2-(3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;2-dibenzothiophen-4-yl-4-propan-2-ylpyridine;ethanol;bis(iridium);methanol;3-phenyl-1,2-benzoxazole;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole (CID 159728096) is 2-(3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;2-dibenzothiophen-4-yl-4-propan-2-ylpyridine;ethanol;bis(iridium);methanol;3-phenyl-1,2-benzoxazole;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole.

What is the SMILES notation for 2-(3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;2-dibenzothiophen-4-yl-4-propan-2-ylpyridine;ethanol;bis(iridium);methanol;3-phenyl-1,2-benzoxazole;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole?

The canonical SMILES for 2-(3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;2-dibenzothiophen-4-yl-4-propan-2-ylpyridine;ethanol;bis(iridium);methanol;3-phenyl-1,2-benzoxazole;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole is CC(C)c1ccnc(-c2[c-]ccc3c2sc2ccccc23)c1.CC(C)c1ccnc(-c2cccc3c2sc2ccccc23)c1.CCO.CO.CO.CO.[Ir].[Ir].[c-]1ccccc1-c1noc2ccccc12.[c-]1ncccc1-c1noc2ccccc12.

What is the InChIKey of 2-(3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;2-dibenzothiophen-4-yl-4-propan-2-ylpyridine;ethanol;bis(iridium);methanol;3-phenyl-1,2-benzoxazole;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole?

The InChIKey is GOZCSCCUEAHSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NS.C20H16NS.C13H8NO.C12H7N2O.C2H6O.3CH4O.2Ir/c2*1-13(2)14-10-11-21-18(12-14)17-8-5-7-16-15-6-3-4-9-19(15)22-20(16)17;1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)15-14-13;1-2-6-11-10(5-1)12(14-15-11)9-4-3-7-13-8-9;1-2-3;3*1-2;;/h3-13H,1-2H3;3-7,9-13H,1-2H3;1-6,8-9H;1-7H;3H,2H2,1H3;3*2H,1H3;;/q;3*-1;;;;;;.

What are the key properties of 2-(3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;2-dibenzothiophen-4-yl-4-propan-2-ylpyridine;ethanol;bis(iridium);methanol;3-phenyl-1,2-benzoxazole;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole?

2-(3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;2-dibenzothiophen-4-yl-4-propan-2-ylpyridine;ethanol;bis(iridium);methanol;3-phenyl-1,2-benzoxazole;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole has a molecular weight of 1521.89 g/mol, XLogP of 17.08, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;2-dibenzothiophen-4-yl-4-propan-2-ylpyridine;ethanol;bis(iridium);methanol;3-phenyl-1,2-benzoxazole;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole is sourced from PubChem (CID 159728096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).