tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);3,8-bis(4-fluorophenyl)-1,10-phenanthroline;4,7-bis(4-fluorophenyl)-1,10-phenanthroline;carbon monoxide;chlororhenium;tris(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);tris(iridium);2-(2H-thiophen-2-id-3-yl)-4-(trifluoromethyl)pyridine;bis(2-(2H-thiophen-2-id-3-yl)-5-(trifluoromethyl)pyridine)

C164H88Cl2F28Ir3N13O8Re2S6-9 — CID 159072122

About tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);3,8-bis(4-fluorophenyl)-1,10-phenanthroline;4,7-bis(4-fluorophenyl)-1,10-phenanthroline;carbon monoxide;chlororhenium;tris(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);tris(iridium);2-(2H-thiophen-2-id-3-yl)-4-(trifluoromethyl)pyridine;bis(2-(2H-thiophen-2-id-3-yl)-5-(trifluoromethyl)pyridine)

tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);3,8-bis(4-fluorophenyl)-1,10-phenanthroline;4,7-bis(4-fluorophenyl)-1,10-phenanthroline;carbon monoxide;chlororhenium;tris(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);tris(iridium);2-(2H-thiophen-2-id-3-yl)-4-(trifluoromethyl)pyridine;bis(2-(2H-thiophen-2-id-3-yl)-5-(trifluoromethyl)pyridine) (PubChem CID 159072122) has the molecular formula C164H88Cl2F28Ir3N13O8Re2S6-9 and a molecular weight of 4112.91 g/mol. Its IUPAC name is tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);3,8-bis(4-fluorophenyl)-1,10-phenanthroline;4,7-bis(4-fluorophenyl)-1,10-phenanthroline;carbon monoxide;chlororhenium;tris(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);tris(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-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);3,8-bis(4-fluorophenyl)-1,10-phenanthroline;4,7-bis(4-fluorophenyl)-1,10-phenanthroline;carbon monoxide;chlororhenium;tris(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);tris(iridium);2-(2H-thiophen-2-id-3-yl)-4-(trifluoromethyl)pyridine;bis(2-(2H-thiophen-2-id-3-yl)-5-(trifluoromethyl)pyridine)
• PubChem CID: 159072122
• Molecular Formula: C164H88Cl2F28Ir3N13O8Re2S6-9
• Molecular Weight: 4112.91 g/mol
• Exact Mass: 4113.22
• IUPAC Name: tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);3,8-bis(4-fluorophenyl)-1,10-phenanthroline;4,7-bis(4-fluorophenyl)-1,10-phenanthroline;carbon monoxide;chlororhenium;tris(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);tris(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.Cl[Re].Cl[Re].FC(F)(F)c1ccc(-c2[c-]c3ccccc3s2)nc1.FC(F)(F)c1ccc(-c2[c-]c3ccccc3s2)nc1.FC(F)(F)c1ccc(-c2[c-]c3ccccc3s2)nc1.FC(F)(F)c1ccc(-c2[c-]scc2)nc1.FC(F)(F)c1ccc(-c2[c-]scc2)nc1.FC(F)(F)c1ccnc(-c2[c-]scc2)c1.Fc1ccc(-c2ccnc3c2ccc2c(-c4ccc(F)cc4)ccnc23)cc1.Fc1ccc(-c2cnc3c(ccc4cc(-c5ccc(F)cc5)cnc43)c2)cc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Ir].[Ir].[Ir]
• InChI: InChI=1S/2C24H14F2N2.3C14H7F3NS.3C12H8F2N.3C10H5F3NS.8CO.2ClH.3Ir.2Re/c25-17-5-1-15(2-6-17)19-11-13-27-23-21(19)9-10-22-20(12-14-28-24(22)23)16-3-7-18(26)8-4-16;25-21-7-3-15(4-8-21)19-11-17-1-2-18-12-20(16-5-9-22(26)10-6-16)14-28-24(18)23(17)27-13-19;3*15-14(16,17)10-5-6-11(18-8-10)13-7-9-3-1-2-4-12(9)19-13;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;8*1-2;;;;;;;/h2*1-14H;3*1-6,8H;3*2,4-7H,1H3;3*1-5H;;;;;;;;;2*1H;;;;;/q;;9*-1;;;;;;;;;;;;;;2*+1/p-2
• InChIKey: DQXKSBJXKOGYKX-UHFFFAOYSA-L
• XLogP: 48.50
• TPSA: 326.77 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 226
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4112.91
LogP ≤ 5	48.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);3,8-bis(4-fluorophenyl)-1,10-phenanthroline;4,7-bis(4-fluorophenyl)-1,10-phenanthroline;carbon monoxide;chlororhenium;tris(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);tris(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-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);3,8-bis(4-fluorophenyl)-1,10-phenanthroline;4,7-bis(4-fluorophenyl)-1,10-phenanthroline;carbon monoxide;chlororhenium;tris(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);tris(iridium);2-(2H-thiophen-2-id-3-yl)-4-(trifluoromethyl)pyridine;bis(2-(2H-thiophen-2-id-3-yl)-5-(trifluoromethyl)pyridine) (CID 159072122) is tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);3,8-bis(4-fluorophenyl)-1,10-phenanthroline;4,7-bis(4-fluorophenyl)-1,10-phenanthroline;carbon monoxide;chlororhenium;tris(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);tris(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-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);3,8-bis(4-fluorophenyl)-1,10-phenanthroline;4,7-bis(4-fluorophenyl)-1,10-phenanthroline;carbon monoxide;chlororhenium;tris(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);tris(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-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);3,8-bis(4-fluorophenyl)-1,10-phenanthroline;4,7-bis(4-fluorophenyl)-1,10-phenanthroline;carbon monoxide;chlororhenium;tris(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);tris(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.Cl[Re].Cl[Re].FC(F)(F)c1ccc(-c2[c-]c3ccccc3s2)nc1.FC(F)(F)c1ccc(-c2[c-]c3ccccc3s2)nc1.FC(F)(F)c1ccc(-c2[c-]c3ccccc3s2)nc1.FC(F)(F)c1ccc(-c2[c-]scc2)nc1.FC(F)(F)c1ccc(-c2[c-]scc2)nc1.FC(F)(F)c1ccnc(-c2[c-]scc2)c1.Fc1ccc(-c2ccnc3c2ccc2c(-c4ccc(F)cc4)ccnc23)cc1.Fc1ccc(-c2cnc3c(ccc4cc(-c5ccc(F)cc5)cnc43)c2)cc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Ir].[Ir].[Ir].

What is the InChIKey of tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);3,8-bis(4-fluorophenyl)-1,10-phenanthroline;4,7-bis(4-fluorophenyl)-1,10-phenanthroline;carbon monoxide;chlororhenium;tris(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);tris(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 DQXKSBJXKOGYKX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H14F2N2.3C14H7F3NS.3C12H8F2N.3C10H5F3NS.8CO.2ClH.3Ir.2Re/c25-17-5-1-15(2-6-17)19-11-13-27-23-21(19)9-10-22-20(12-14-28-24(22)23)16-3-7-18(26)8-4-16;25-21-7-3-15(4-8-21)19-11-17-1-2-18-12-20(16-5-9-22(26)10-6-16)14-28-24(18)23(17)27-13-19;3*15-14(16,17)10-5-6-11(18-8-10)13-7-9-3-1-2-4-12(9)19-13;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;8*1-2;;;;;;;/h2*1-14H;3*1-6,8H;3*2,4-7H,1H3;3*1-5H;;;;;;;;;2*1H;;;;;/q;;9*-1;;;;;;;;;;;;;;2*+1/p-2.

What are the key properties of tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);3,8-bis(4-fluorophenyl)-1,10-phenanthroline;4,7-bis(4-fluorophenyl)-1,10-phenanthroline;carbon monoxide;chlororhenium;tris(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);tris(iridium);2-(2H-thiophen-2-id-3-yl)-4-(trifluoromethyl)pyridine;bis(2-(2H-thiophen-2-id-3-yl)-5-(trifluoromethyl)pyridine)?

tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);3,8-bis(4-fluorophenyl)-1,10-phenanthroline;4,7-bis(4-fluorophenyl)-1,10-phenanthroline;carbon monoxide;chlororhenium;tris(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);tris(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 4112.91 g/mol, XLogP of 48.50, 13 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);3,8-bis(4-fluorophenyl)-1,10-phenanthroline;4,7-bis(4-fluorophenyl)-1,10-phenanthroline;carbon monoxide;chlororhenium;tris(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);tris(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 159072122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).