tris(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);tris(4-fluoro-1-(4-fluorobenzene-6-id-1-yl)isoquinoline);tris(5-fluoro-1-(4-fluorobenzene-6-id-1-yl)isoquinoline);tetrakis(iridium);2-(2H-thiophen-2-id-3-yl)-4-(trifluoromethyl)pyridine;bis(2-(2H-thiophen-2-id-3-yl)-5-(trifluoromethyl)pyridine)

C156H87F27Ir4N12S3-12 — CID 159710199

About tris(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);tris(4-fluoro-1-(4-fluorobenzene-6-id-1-yl)isoquinoline);tris(5-fluoro-1-(4-fluorobenzene-6-id-1-yl)isoquinoline);tetrakis(iridium);2-(2H-thiophen-2-id-3-yl)-4-(trifluoromethyl)pyridine;bis(2-(2H-thiophen-2-id-3-yl)-5-(trifluoromethyl)pyridine)

tris(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);tris(4-fluoro-1-(4-fluorobenzene-6-id-1-yl)isoquinoline);tris(5-fluoro-1-(4-fluorobenzene-6-id-1-yl)isoquinoline);tetrakis(iridium);2-(2H-thiophen-2-id-3-yl)-4-(trifluoromethyl)pyridine;bis(2-(2H-thiophen-2-id-3-yl)-5-(trifluoromethyl)pyridine) (PubChem CID 159710199) has the molecular formula C156H87F27Ir4N12S3-12 and a molecular weight of 3507.51 g/mol. Its IUPAC name is tris(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);tris(4-fluoro-1-(4-fluorobenzene-6-id-1-yl)isoquinoline);tris(5-fluoro-1-(4-fluorobenzene-6-id-1-yl)isoquinoline);tetrakis(iridium);2-(2H-thiophen-2-id-3-yl)-4-(trifluoromethyl)pyridine;bis(2-(2H-thiophen-2-id-3-yl)-5-(trifluoromethyl)pyridine).

Molecular Properties

• Compound Name: tris(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);tris(4-fluoro-1-(4-fluorobenzene-6-id-1-yl)isoquinoline);tris(5-fluoro-1-(4-fluorobenzene-6-id-1-yl)isoquinoline);tetrakis(iridium);2-(2H-thiophen-2-id-3-yl)-4-(trifluoromethyl)pyridine;bis(2-(2H-thiophen-2-id-3-yl)-5-(trifluoromethyl)pyridine)
• PubChem CID: 159710199
• Molecular Formula: C156H87F27Ir4N12S3-12
• Molecular Weight: 3507.51 g/mol
• Exact Mass: 3508.45
• IUPAC Name: tris(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);tris(4-fluoro-1-(4-fluorobenzene-6-id-1-yl)isoquinoline);tris(5-fluoro-1-(4-fluorobenzene-6-id-1-yl)isoquinoline);tetrakis(iridium);2-(2H-thiophen-2-id-3-yl)-4-(trifluoromethyl)pyridine;bis(2-(2H-thiophen-2-id-3-yl)-5-(trifluoromethyl)pyridine)
• SMILES: Cc1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.FC(F)(F)c1ccc(-c2[c-]scc2)nc1.FC(F)(F)c1ccc(-c2[c-]scc2)nc1.FC(F)(F)c1ccnc(-c2[c-]scc2)c1.Fc1c[c-]c(-c2ncc(F)c3ccccc23)cc1.Fc1c[c-]c(-c2ncc(F)c3ccccc23)cc1.Fc1c[c-]c(-c2ncc(F)c3ccccc23)cc1.Fc1c[c-]c(-c2nccc3c(F)cccc23)cc1.Fc1c[c-]c(-c2nccc3c(F)cccc23)cc1.Fc1c[c-]c(-c2nccc3c(F)cccc23)cc1.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/6C15H8F2N.3C12H8F2N.3C10H5F3NS.4Ir/c3*16-11-6-4-10(5-7-11)15-13-2-1-3-14(17)12(13)8-9-18-15;3*16-11-7-5-10(6-8-11)15-13-4-2-1-3-12(13)14(17)9-18-15;3*1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;11-10(12,13)8-1-3-14-9(5-8)7-2-4-15-6-7;2*11-10(12,13)8-1-2-9(14-5-8)7-3-4-15-6-7;;;;/h3*1-4,6-9H;3*1-5,7-9H;3*2,4-7H,1H3;3*1-5H;;;;/q12*-1
• InChIKey: ACCHKQLQUOOMTM-UHFFFAOYSA-N
• XLogP: 44.16
• TPSA: 154.68 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 202
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3507.51
LogP ≤ 5	44.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);tris(4-fluoro-1-(4-fluorobenzene-6-id-1-yl)isoquinoline);tris(5-fluoro-1-(4-fluorobenzene-6-id-1-yl)isoquinoline);tetrakis(iridium);2-(2H-thiophen-2-id-3-yl)-4-(trifluoromethyl)pyridine;bis(2-(2H-thiophen-2-id-3-yl)-5-(trifluoromethyl)pyridine)?

The IUPAC name of tris(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);tris(4-fluoro-1-(4-fluorobenzene-6-id-1-yl)isoquinoline);tris(5-fluoro-1-(4-fluorobenzene-6-id-1-yl)isoquinoline);tetrakis(iridium);2-(2H-thiophen-2-id-3-yl)-4-(trifluoromethyl)pyridine;bis(2-(2H-thiophen-2-id-3-yl)-5-(trifluoromethyl)pyridine) (CID 159710199) is tris(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);tris(4-fluoro-1-(4-fluorobenzene-6-id-1-yl)isoquinoline);tris(5-fluoro-1-(4-fluorobenzene-6-id-1-yl)isoquinoline);tetrakis(iridium);2-(2H-thiophen-2-id-3-yl)-4-(trifluoromethyl)pyridine;bis(2-(2H-thiophen-2-id-3-yl)-5-(trifluoromethyl)pyridine).

What is the SMILES notation for tris(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);tris(4-fluoro-1-(4-fluorobenzene-6-id-1-yl)isoquinoline);tris(5-fluoro-1-(4-fluorobenzene-6-id-1-yl)isoquinoline);tetrakis(iridium);2-(2H-thiophen-2-id-3-yl)-4-(trifluoromethyl)pyridine;bis(2-(2H-thiophen-2-id-3-yl)-5-(trifluoromethyl)pyridine)?

The canonical SMILES for tris(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);tris(4-fluoro-1-(4-fluorobenzene-6-id-1-yl)isoquinoline);tris(5-fluoro-1-(4-fluorobenzene-6-id-1-yl)isoquinoline);tetrakis(iridium);2-(2H-thiophen-2-id-3-yl)-4-(trifluoromethyl)pyridine;bis(2-(2H-thiophen-2-id-3-yl)-5-(trifluoromethyl)pyridine) is Cc1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.FC(F)(F)c1ccc(-c2[c-]scc2)nc1.FC(F)(F)c1ccc(-c2[c-]scc2)nc1.FC(F)(F)c1ccnc(-c2[c-]scc2)c1.Fc1c[c-]c(-c2ncc(F)c3ccccc23)cc1.Fc1c[c-]c(-c2ncc(F)c3ccccc23)cc1.Fc1c[c-]c(-c2ncc(F)c3ccccc23)cc1.Fc1c[c-]c(-c2nccc3c(F)cccc23)cc1.Fc1c[c-]c(-c2nccc3c(F)cccc23)cc1.Fc1c[c-]c(-c2nccc3c(F)cccc23)cc1.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of tris(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);tris(4-fluoro-1-(4-fluorobenzene-6-id-1-yl)isoquinoline);tris(5-fluoro-1-(4-fluorobenzene-6-id-1-yl)isoquinoline);tetrakis(iridium);2-(2H-thiophen-2-id-3-yl)-4-(trifluoromethyl)pyridine;bis(2-(2H-thiophen-2-id-3-yl)-5-(trifluoromethyl)pyridine)?

The InChIKey is ACCHKQLQUOOMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/6C15H8F2N.3C12H8F2N.3C10H5F3NS.4Ir/c3*16-11-6-4-10(5-7-11)15-13-2-1-3-14(17)12(13)8-9-18-15;3*16-11-7-5-10(6-8-11)15-13-4-2-1-3-12(13)14(17)9-18-15;3*1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;11-10(12,13)8-1-3-14-9(5-8)7-2-4-15-6-7;2*11-10(12,13)8-1-2-9(14-5-8)7-3-4-15-6-7;;;;/h3*1-4,6-9H;3*1-5,7-9H;3*2,4-7H,1H3;3*1-5H;;;;/q12*-1;;;;.

What are the key properties of tris(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);tris(4-fluoro-1-(4-fluorobenzene-6-id-1-yl)isoquinoline);tris(5-fluoro-1-(4-fluorobenzene-6-id-1-yl)isoquinoline);tetrakis(iridium);2-(2H-thiophen-2-id-3-yl)-4-(trifluoromethyl)pyridine;bis(2-(2H-thiophen-2-id-3-yl)-5-(trifluoromethyl)pyridine)?

tris(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);tris(4-fluoro-1-(4-fluorobenzene-6-id-1-yl)isoquinoline);tris(5-fluoro-1-(4-fluorobenzene-6-id-1-yl)isoquinoline);tetrakis(iridium);2-(2H-thiophen-2-id-3-yl)-4-(trifluoromethyl)pyridine;bis(2-(2H-thiophen-2-id-3-yl)-5-(trifluoromethyl)pyridine) has a molecular weight of 3507.51 g/mol, XLogP of 44.16, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tris(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);tris(4-fluoro-1-(4-fluorobenzene-6-id-1-yl)isoquinoline);tris(5-fluoro-1-(4-fluorobenzene-6-id-1-yl)isoquinoline);tetrakis(iridium);2-(2H-thiophen-2-id-3-yl)-4-(trifluoromethyl)pyridine;bis(2-(2H-thiophen-2-id-3-yl)-5-(trifluoromethyl)pyridine) is sourced from PubChem (CID 159710199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).