bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pentakis(iridium);2-phenyl-1,3-benzothiazole;tris(2-phenylpyridine);pyridine-2-carboxylic acid;spiro[3-thia-12-azoniapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene-11,6'-pyrido[2,1-a]isoindol-5-ium]

C130H83F6Ir5N11O2S4-6 — CID 160662021

About bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pentakis(iridium);2-phenyl-1,3-benzothiazole;tris(2-phenylpyridine);pyridine-2-carboxylic acid;spiro[3-thia-12-azoniapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene-11,6'-pyrido[2,1-a]isoindol-5-ium]

bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pentakis(iridium);2-phenyl-1,3-benzothiazole;tris(2-phenylpyridine);pyridine-2-carboxylic acid;spiro[3-thia-12-azoniapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene-11,6'-pyrido[2,1-a]isoindol-5-ium] (PubChem CID 160662021) has the molecular formula C130H83F6Ir5N11O2S4-6 and a molecular weight of 3034.51 g/mol. Its IUPAC name is bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pentakis(iridium);2-phenyl-1,3-benzothiazole;tris(2-phenylpyridine);pyridine-2-carboxylic acid;spiro[3-thia-12-azoniapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene-11,6'-pyrido[2,1-a]isoindol-5-ium].

Molecular Properties

• Compound Name: bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pentakis(iridium);2-phenyl-1,3-benzothiazole;tris(2-phenylpyridine);pyridine-2-carboxylic acid;spiro[3-thia-12-azoniapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene-11,6'-pyrido[2,1-a]isoindol-5-ium]
• PubChem CID: 160662021
• Molecular Formula: C130H83F6Ir5N11O2S4-6
• Molecular Weight: 3034.51 g/mol
• Exact Mass: 3036.37
• IUPAC Name: bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pentakis(iridium);2-phenyl-1,3-benzothiazole;tris(2-phenylpyridine);pyridine-2-carboxylic acid;spiro[3-thia-12-azoniapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene-11,6'-pyrido[2,1-a]isoindol-5-ium]
• SMILES: Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)cc1C(F)(F)F.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2s1.c1ccc2c(c1)-c1cccc[n+]1C21c2c(sc3ccccc23)-c2c3ccccc3cc[n+]21
• InChI: InChI=1S/C29H18N2S.3C13H8NS.C12H6F4N.C11H6F2N.3C11H8N.C6H5NO2.5Ir/c1-2-10-20-19(9-1)16-18-31-27(20)28-26(22-12-4-6-15-25(22)32-28)29(31)23-13-5-3-11-21(23)24-14-7-8-17-30(24)29;2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;13-10-5-4-8(7-9(10)12(14,15)16)11-3-1-2-6-17-11;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;8-6(9)5-3-1-2-4-7-5;;;;;/h1-18H;2*1-8H;1-6,8-9H;1-3,5-7H;1-4,6-7H;3*1-6,8-9H;1-4H,(H,8,9);;;;;/q+2;8*-1
• InChIKey: SPJASBCONLGMOL-UHFFFAOYSA-N
• XLogP: 32.13
• TPSA: 161.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3034.51
LogP ≤ 5	32.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pentakis(iridium);2-phenyl-1,3-benzothiazole;tris(2-phenylpyridine);pyridine-2-carboxylic acid;spiro[3-thia-12-azoniapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene-11,6'-pyrido[2,1-a]isoindol-5-ium]?

The IUPAC name of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pentakis(iridium);2-phenyl-1,3-benzothiazole;tris(2-phenylpyridine);pyridine-2-carboxylic acid;spiro[3-thia-12-azoniapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene-11,6'-pyrido[2,1-a]isoindol-5-ium] (CID 160662021) is bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pentakis(iridium);2-phenyl-1,3-benzothiazole;tris(2-phenylpyridine);pyridine-2-carboxylic acid;spiro[3-thia-12-azoniapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene-11,6'-pyrido[2,1-a]isoindol-5-ium].

What is the SMILES notation for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pentakis(iridium);2-phenyl-1,3-benzothiazole;tris(2-phenylpyridine);pyridine-2-carboxylic acid;spiro[3-thia-12-azoniapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene-11,6'-pyrido[2,1-a]isoindol-5-ium]?

The canonical SMILES for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pentakis(iridium);2-phenyl-1,3-benzothiazole;tris(2-phenylpyridine);pyridine-2-carboxylic acid;spiro[3-thia-12-azoniapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene-11,6'-pyrido[2,1-a]isoindol-5-ium] is Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)cc1C(F)(F)F.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2s1.c1ccc2c(c1)-c1cccc[n+]1C21c2c(sc3ccccc23)-c2c3ccccc3cc[n+]21.

What is the InChIKey of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pentakis(iridium);2-phenyl-1,3-benzothiazole;tris(2-phenylpyridine);pyridine-2-carboxylic acid;spiro[3-thia-12-azoniapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene-11,6'-pyrido[2,1-a]isoindol-5-ium]?

The InChIKey is SPJASBCONLGMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18N2S.3C13H8NS.C12H6F4N.C11H6F2N.3C11H8N.C6H5NO2.5Ir/c1-2-10-20-19(9-1)16-18-31-27(20)28-26(22-12-4-6-15-25(22)32-28)29(31)23-13-5-3-11-21(23)24-14-7-8-17-30(24)29;2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;13-10-5-4-8(7-9(10)12(14,15)16)11-3-1-2-6-17-11;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;8-6(9)5-3-1-2-4-7-5;;;;;/h1-18H;2*1-8H;1-6,8-9H;1-3,5-7H;1-4,6-7H;3*1-6,8-9H;1-4H,(H,8,9);;;;;/q+2;8*-1;;;;;;.

What are the key properties of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pentakis(iridium);2-phenyl-1,3-benzothiazole;tris(2-phenylpyridine);pyridine-2-carboxylic acid;spiro[3-thia-12-azoniapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene-11,6'-pyrido[2,1-a]isoindol-5-ium]?

bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pentakis(iridium);2-phenyl-1,3-benzothiazole;tris(2-phenylpyridine);pyridine-2-carboxylic acid;spiro[3-thia-12-azoniapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene-11,6'-pyrido[2,1-a]isoindol-5-ium] has a molecular weight of 3034.51 g/mol, XLogP of 32.13, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pentakis(iridium);2-phenyl-1,3-benzothiazole;tris(2-phenylpyridine);pyridine-2-carboxylic acid;spiro[3-thia-12-azoniapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene-11,6'-pyrido[2,1-a]isoindol-5-ium] is sourced from PubChem (CID 160662021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).