2-(3H-dibenzothiophen-3-id-4-yl)pyridine;1,2,3,7,8,9,10-heptadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;4-hydroxypent-3-en-2-one;bis(iridium);2-methyl-6H-pyrido[2,1-a]isoindol-5-ium;1-phenyl-2-phenylbenzimidazole;2-phenylpyridine;9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium;20-thia-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene

C113H87Ir2N8O2S2+ — CID 157394459

About 2-(3H-dibenzothiophen-3-id-4-yl)pyridine;1,2,3,7,8,9,10-heptadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;4-hydroxypent-3-en-2-one;bis(iridium);2-methyl-6H-pyrido[2,1-a]isoindol-5-ium;1-phenyl-2-phenylbenzimidazole;2-phenylpyridine;9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium;20-thia-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene

2-(3H-dibenzothiophen-3-id-4-yl)pyridine;1,2,3,7,8,9,10-heptadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;4-hydroxypent-3-en-2-one;bis(iridium);2-methyl-6H-pyrido[2,1-a]isoindol-5-ium;1-phenyl-2-phenylbenzimidazole;2-phenylpyridine;9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium;20-thia-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene (PubChem CID 157394459) has the molecular formula C113H87Ir2N8O2S2+ and a molecular weight of 2044.60 g/mol. Its IUPAC name is 2-(3H-dibenzothiophen-3-id-4-yl)pyridine;1,2,3,7,8,9,10-heptadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;4-hydroxypent-3-en-2-one;bis(iridium);2-methyl-6H-pyrido[2,1-a]isoindol-5-ium;1-phenyl-2-phenylbenzimidazole;2-phenylpyridine;9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium;20-thia-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene.

Molecular Properties

• Compound Name: 2-(3H-dibenzothiophen-3-id-4-yl)pyridine;1,2,3,7,8,9,10-heptadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;4-hydroxypent-3-en-2-one;bis(iridium);2-methyl-6H-pyrido[2,1-a]isoindol-5-ium;1-phenyl-2-phenylbenzimidazole;2-phenylpyridine;9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium;20-thia-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
• PubChem CID: 157394459
• Molecular Formula: C113H87Ir2N8O2S2+
• Molecular Weight: 2044.60 g/mol
• Exact Mass: 2044.61
• IUPAC Name: 2-(3H-dibenzothiophen-3-id-4-yl)pyridine;1,2,3,7,8,9,10-heptadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;4-hydroxypent-3-en-2-one;bis(iridium);2-methyl-6H-pyrido[2,1-a]isoindol-5-ium;1-phenyl-2-phenylbenzimidazole;2-phenylpyridine;9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium;20-thia-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
• SMILES: CC(=O)C=C(C)O.Cc1cc[n+]2c(c1)-c1ccccc1C2.[2H]c1c[n+]2c(c([2H])c1[2H])-c1c([2H])c([2H])c([2H])c([2H])c1C2.[Ir].[Ir].[c-]1ccc2c(sc3ccccc32)c1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2n1-c1ccccc1.c1cc[n+]2c(c1)-c1c(ccc3c1sc1ccccc13)C2.c1ccc(-c2ccc3c(c2)-c2cccc[n+]2C3)cc1
• InChI: InChI=1S/C19H13N2.C18H12NS.C18H14N.C17H10NS.C13H12N.C12H10N.C11H8N.C5H8O2.2Ir/c1-3-9-15(10-4-1)19-20-17-13-7-8-14-18(17)21(19)16-11-5-2-6-12-16;1-2-7-16-13(5-1)14-9-8-12-11-19-10-4-3-6-15(19)17(12)18(14)20-16;1-2-6-14(7-3-1)15-9-10-16-13-19-11-5-4-8-18(19)17(16)12-15;1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;1-10-6-7-14-9-11-4-2-3-5-12(11)13(14)8-10;1-2-6-11-10(5-1)9-13-8-4-3-7-12(11)13;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(6)3-5(2)7;;/h1-9,11-14H;1-10H,11H2;1-12H,13H2;1-7,9-11H;2-8H,9H2,1H3;1-8H,9H2;1-6,8-9H;3,6H,1-2H3;;/q-1;2*+1;-1;2*+1;-1;;;/i;;;;;1D,2D,3D,4D,5D,6D,7D
• InChIKey: CXDXHHJEJAMEAS-BBFWFZMCSA-N
• XLogP: 25.34
• TPSA: 96.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2044.60
LogP ≤ 5	25.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3H-dibenzothiophen-3-id-4-yl)pyridine;1,2,3,7,8,9,10-heptadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;4-hydroxypent-3-en-2-one;bis(iridium);2-methyl-6H-pyrido[2,1-a]isoindol-5-ium;1-phenyl-2-phenylbenzimidazole;2-phenylpyridine;9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium;20-thia-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?

The IUPAC name of 2-(3H-dibenzothiophen-3-id-4-yl)pyridine;1,2,3,7,8,9,10-heptadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;4-hydroxypent-3-en-2-one;bis(iridium);2-methyl-6H-pyrido[2,1-a]isoindol-5-ium;1-phenyl-2-phenylbenzimidazole;2-phenylpyridine;9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium;20-thia-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene (CID 157394459) is 2-(3H-dibenzothiophen-3-id-4-yl)pyridine;1,2,3,7,8,9,10-heptadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;4-hydroxypent-3-en-2-one;bis(iridium);2-methyl-6H-pyrido[2,1-a]isoindol-5-ium;1-phenyl-2-phenylbenzimidazole;2-phenylpyridine;9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium;20-thia-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene.

What is the SMILES notation for 2-(3H-dibenzothiophen-3-id-4-yl)pyridine;1,2,3,7,8,9,10-heptadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;4-hydroxypent-3-en-2-one;bis(iridium);2-methyl-6H-pyrido[2,1-a]isoindol-5-ium;1-phenyl-2-phenylbenzimidazole;2-phenylpyridine;9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium;20-thia-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?

The canonical SMILES for 2-(3H-dibenzothiophen-3-id-4-yl)pyridine;1,2,3,7,8,9,10-heptadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;4-hydroxypent-3-en-2-one;bis(iridium);2-methyl-6H-pyrido[2,1-a]isoindol-5-ium;1-phenyl-2-phenylbenzimidazole;2-phenylpyridine;9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium;20-thia-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene is CC(=O)C=C(C)O.Cc1cc[n+]2c(c1)-c1ccccc1C2.[2H]c1c[n+]2c(c([2H])c1[2H])-c1c([2H])c([2H])c([2H])c([2H])c1C2.[Ir].[Ir].[c-]1ccc2c(sc3ccccc32)c1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2n1-c1ccccc1.c1cc[n+]2c(c1)-c1c(ccc3c1sc1ccccc13)C2.c1ccc(-c2ccc3c(c2)-c2cccc[n+]2C3)cc1.

What is the InChIKey of 2-(3H-dibenzothiophen-3-id-4-yl)pyridine;1,2,3,7,8,9,10-heptadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;4-hydroxypent-3-en-2-one;bis(iridium);2-methyl-6H-pyrido[2,1-a]isoindol-5-ium;1-phenyl-2-phenylbenzimidazole;2-phenylpyridine;9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium;20-thia-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?

The InChIKey is CXDXHHJEJAMEAS-BBFWFZMCSA-N. The full InChI is InChI=1S/C19H13N2.C18H12NS.C18H14N.C17H10NS.C13H12N.C12H10N.C11H8N.C5H8O2.2Ir/c1-3-9-15(10-4-1)19-20-17-13-7-8-14-18(17)21(19)16-11-5-2-6-12-16;1-2-7-16-13(5-1)14-9-8-12-11-19-10-4-3-6-15(19)17(12)18(14)20-16;1-2-6-14(7-3-1)15-9-10-16-13-19-11-5-4-8-18(19)17(16)12-15;1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;1-10-6-7-14-9-11-4-2-3-5-12(11)13(14)8-10;1-2-6-11-10(5-1)9-13-8-4-3-7-12(11)13;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(6)3-5(2)7;;/h1-9,11-14H;1-10H,11H2;1-12H,13H2;1-7,9-11H;2-8H,9H2,1H3;1-8H,9H2;1-6,8-9H;3,6H,1-2H3;;/q-1;2*+1;-1;2*+1;-1;;;/i;;;;;1D,2D,3D,4D,5D,6D,7D;;;;.

What are the key properties of 2-(3H-dibenzothiophen-3-id-4-yl)pyridine;1,2,3,7,8,9,10-heptadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;4-hydroxypent-3-en-2-one;bis(iridium);2-methyl-6H-pyrido[2,1-a]isoindol-5-ium;1-phenyl-2-phenylbenzimidazole;2-phenylpyridine;9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium;20-thia-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?

2-(3H-dibenzothiophen-3-id-4-yl)pyridine;1,2,3,7,8,9,10-heptadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;4-hydroxypent-3-en-2-one;bis(iridium);2-methyl-6H-pyrido[2,1-a]isoindol-5-ium;1-phenyl-2-phenylbenzimidazole;2-phenylpyridine;9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium;20-thia-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene has a molecular weight of 2044.60 g/mol, XLogP of 25.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3H-dibenzothiophen-3-id-4-yl)pyridine;1,2,3,7,8,9,10-heptadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;4-hydroxypent-3-en-2-one;bis(iridium);2-methyl-6H-pyrido[2,1-a]isoindol-5-ium;1-phenyl-2-phenylbenzimidazole;2-phenylpyridine;9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium;20-thia-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene is sourced from PubChem (CID 157394459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).