bis(2-(3H-dibenzothiophen-3-id-4-yl)-4-methylquinoline);bis(2-(3H-dibenzothiophen-3-id-4-yl)quinoline);tris(iridium(3+));bis(4-(4-methylquinolin-2-yl)-3H-dibenzothiophen-3-ide 5,5-dioxide);tris(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine)

C154H92F9Ir3N18O4S6 — CID 158788574

About bis(2-(3H-dibenzothiophen-3-id-4-yl)-4-methylquinoline);bis(2-(3H-dibenzothiophen-3-id-4-yl)quinoline);tris(iridium(3+));bis(4-(4-methylquinolin-2-yl)-3H-dibenzothiophen-3-ide 5,5-dioxide);tris(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine)

bis(2-(3H-dibenzothiophen-3-id-4-yl)-4-methylquinoline);bis(2-(3H-dibenzothiophen-3-id-4-yl)quinoline);tris(iridium(3+));bis(4-(4-methylquinolin-2-yl)-3H-dibenzothiophen-3-ide 5,5-dioxide);tris(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine) (PubChem CID 158788574) has the molecular formula C154H92F9Ir3N18O4S6 and a molecular weight of 3198.59 g/mol. Its IUPAC name is bis(2-(3H-dibenzothiophen-3-id-4-yl)-4-methylquinoline);bis(2-(3H-dibenzothiophen-3-id-4-yl)quinoline);tris(iridium(3+));bis(4-(4-methylquinolin-2-yl)-3H-dibenzothiophen-3-ide 5,5-dioxide);tris(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine).

Molecular Properties

• Compound Name: bis(2-(3H-dibenzothiophen-3-id-4-yl)-4-methylquinoline);bis(2-(3H-dibenzothiophen-3-id-4-yl)quinoline);tris(iridium(3+));bis(4-(4-methylquinolin-2-yl)-3H-dibenzothiophen-3-ide 5,5-dioxide);tris(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine)
• PubChem CID: 158788574
• Molecular Formula: C154H92F9Ir3N18O4S6
• Molecular Weight: 3198.59 g/mol
• Exact Mass: 3198.46
• IUPAC Name: bis(2-(3H-dibenzothiophen-3-id-4-yl)-4-methylquinoline);bis(2-(3H-dibenzothiophen-3-id-4-yl)quinoline);tris(iridium(3+));bis(4-(4-methylquinolin-2-yl)-3H-dibenzothiophen-3-ide 5,5-dioxide);tris(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine)
• SMILES: Cc1cc(-c2[c-]ccc3c2S(=O)(=O)c2ccccc2-3)nc2ccccc12.Cc1cc(-c2[c-]ccc3c2S(=O)(=O)c2ccccc2-3)nc2ccccc12.Cc1cc(-c2[c-]ccc3c2sc2ccccc23)nc2ccccc12.Cc1cc(-c2[c-]ccc3c2sc2ccccc23)nc2ccccc12.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir+3].[Ir+3].[Ir+3].[c-]1ccc2c(sc3ccccc32)c1-c1ccc2ccccc2n1.[c-]1ccc2c(sc3ccccc32)c1-c1ccc2ccccc2n1
• InChI: InChI=1S/2C22H14NO2S.2C22H14NS.2C21H12NS.3C8H4F3N4.3Ir/c2*1-14-13-20(23-19-11-4-2-7-15(14)19)18-10-6-9-17-16-8-3-5-12-21(16)26(24,25)22(17)18;2*1-14-13-20(23-19-11-4-2-7-15(14)19)18-10-6-9-17-16-8-3-5-12-21(16)24-22(17)18;2*1-3-10-18-14(6-1)12-13-19(22-18)17-9-5-8-16-15-7-2-4-11-20(15)23-21(16)17;3*9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;;;/h2*2-9,11-13H,1H3;2*2-9,11-13H,1H3;2*1-8,10-13H;3*1-4H;;;/q9*-1;3*+3
• InChIKey: QPRJLZPLVKPDSS-UHFFFAOYSA-N
• XLogP: 39.08
• TPSA: 303.93 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 9
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3198.59
LogP ≤ 5	39.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-(3H-dibenzothiophen-3-id-4-yl)-4-methylquinoline);bis(2-(3H-dibenzothiophen-3-id-4-yl)quinoline);tris(iridium(3+));bis(4-(4-methylquinolin-2-yl)-3H-dibenzothiophen-3-ide 5,5-dioxide);tris(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine)?

The IUPAC name of bis(2-(3H-dibenzothiophen-3-id-4-yl)-4-methylquinoline);bis(2-(3H-dibenzothiophen-3-id-4-yl)quinoline);tris(iridium(3+));bis(4-(4-methylquinolin-2-yl)-3H-dibenzothiophen-3-ide 5,5-dioxide);tris(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine) (CID 158788574) is bis(2-(3H-dibenzothiophen-3-id-4-yl)-4-methylquinoline);bis(2-(3H-dibenzothiophen-3-id-4-yl)quinoline);tris(iridium(3+));bis(4-(4-methylquinolin-2-yl)-3H-dibenzothiophen-3-ide 5,5-dioxide);tris(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine).

What is the SMILES notation for bis(2-(3H-dibenzothiophen-3-id-4-yl)-4-methylquinoline);bis(2-(3H-dibenzothiophen-3-id-4-yl)quinoline);tris(iridium(3+));bis(4-(4-methylquinolin-2-yl)-3H-dibenzothiophen-3-ide 5,5-dioxide);tris(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine)?

The canonical SMILES for bis(2-(3H-dibenzothiophen-3-id-4-yl)-4-methylquinoline);bis(2-(3H-dibenzothiophen-3-id-4-yl)quinoline);tris(iridium(3+));bis(4-(4-methylquinolin-2-yl)-3H-dibenzothiophen-3-ide 5,5-dioxide);tris(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine) is Cc1cc(-c2[c-]ccc3c2S(=O)(=O)c2ccccc2-3)nc2ccccc12.Cc1cc(-c2[c-]ccc3c2S(=O)(=O)c2ccccc2-3)nc2ccccc12.Cc1cc(-c2[c-]ccc3c2sc2ccccc23)nc2ccccc12.Cc1cc(-c2[c-]ccc3c2sc2ccccc23)nc2ccccc12.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir+3].[Ir+3].[Ir+3].[c-]1ccc2c(sc3ccccc32)c1-c1ccc2ccccc2n1.[c-]1ccc2c(sc3ccccc32)c1-c1ccc2ccccc2n1.

What is the InChIKey of bis(2-(3H-dibenzothiophen-3-id-4-yl)-4-methylquinoline);bis(2-(3H-dibenzothiophen-3-id-4-yl)quinoline);tris(iridium(3+));bis(4-(4-methylquinolin-2-yl)-3H-dibenzothiophen-3-ide 5,5-dioxide);tris(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine)?

The InChIKey is QPRJLZPLVKPDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H14NO2S.2C22H14NS.2C21H12NS.3C8H4F3N4.3Ir/c2*1-14-13-20(23-19-11-4-2-7-15(14)19)18-10-6-9-17-16-8-3-5-12-21(16)26(24,25)22(17)18;2*1-14-13-20(23-19-11-4-2-7-15(14)19)18-10-6-9-17-16-8-3-5-12-21(16)24-22(17)18;2*1-3-10-18-14(6-1)12-13-19(22-18)17-9-5-8-16-15-7-2-4-11-20(15)23-21(16)17;3*9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;;;/h2*2-9,11-13H,1H3;2*2-9,11-13H,1H3;2*1-8,10-13H;3*1-4H;;;/q9*-1;3*+3.

What are the key properties of bis(2-(3H-dibenzothiophen-3-id-4-yl)-4-methylquinoline);bis(2-(3H-dibenzothiophen-3-id-4-yl)quinoline);tris(iridium(3+));bis(4-(4-methylquinolin-2-yl)-3H-dibenzothiophen-3-ide 5,5-dioxide);tris(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine)?

bis(2-(3H-dibenzothiophen-3-id-4-yl)-4-methylquinoline);bis(2-(3H-dibenzothiophen-3-id-4-yl)quinoline);tris(iridium(3+));bis(4-(4-methylquinolin-2-yl)-3H-dibenzothiophen-3-ide 5,5-dioxide);tris(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine) has a molecular weight of 3198.59 g/mol, XLogP of 39.08, 9 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(3H-dibenzothiophen-3-id-4-yl)-4-methylquinoline);bis(2-(3H-dibenzothiophen-3-id-4-yl)quinoline);tris(iridium(3+));bis(4-(4-methylquinolin-2-yl)-3H-dibenzothiophen-3-ide 5,5-dioxide);tris(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine) is sourced from PubChem (CID 158788574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).