1,2,3,7,8,9,10-heptadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;bis(iridium);iridium(3+);methane;4-methyl-5-phenyl-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;2-methyl-6H-pyrimido[2,1-a]isoindol-5-ium;1-phenyl-3-phenyl-2H-imidazol-2-ide;tris(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

C145H115Ir3N12S — CID 161374676

About 1,2,3,7,8,9,10-heptadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;bis(iridium);iridium(3+);methane;4-methyl-5-phenyl-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;2-methyl-6H-pyrimido[2,1-a]isoindol-5-ium;1-phenyl-3-phenyl-2H-imidazol-2-ide;tris(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

1,2,3,7,8,9,10-heptadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;bis(iridium);iridium(3+);methane;4-methyl-5-phenyl-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;2-methyl-6H-pyrimido[2,1-a]isoindol-5-ium;1-phenyl-3-phenyl-2H-imidazol-2-ide;tris(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 161374676) has the molecular formula C145H115Ir3N12S and a molecular weight of 2641.36 g/mol. Its IUPAC name is 1,2,3,7,8,9,10-heptadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;bis(iridium);iridium(3+);methane;4-methyl-5-phenyl-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;2-methyl-6H-pyrimido[2,1-a]isoindol-5-ium;1-phenyl-3-phenyl-2H-imidazol-2-ide;tris(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: 1,2,3,7,8,9,10-heptadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;bis(iridium);iridium(3+);methane;4-methyl-5-phenyl-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;2-methyl-6H-pyrimido[2,1-a]isoindol-5-ium;1-phenyl-3-phenyl-2H-imidazol-2-ide;tris(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: 161374676
• Molecular Formula: C145H115Ir3N12S
• Molecular Weight: 2641.36 g/mol
• Exact Mass: 2641.84
• IUPAC Name: 1,2,3,7,8,9,10-heptadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;bis(iridium);iridium(3+);methane;4-methyl-5-phenyl-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;2-methyl-6H-pyrimido[2,1-a]isoindol-5-ium;1-phenyl-3-phenyl-2H-imidazol-2-ide;tris(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: C.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1cc[n+]2c(n1)-c1ccccc1C2.Cc1ccccc1-c1ccc(-c2[c-]cccc2)nc1.[2H]c1c[n+]2c(c([2H])c1[2H])-c1c([2H])c([2H])c([2H])c([2H])c1C2.[Ir+3].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1N1C=CN(c2ccccc2)[CH-]1.c1cc[n+]2c(c1)-c1c(ccc3c1sc1ccccc13)C2.c1ccc(-c2ccc3c(c2)-c2cccc[n+]2C3)cc1
• InChI: InChI=1S/C18H12NS.3C18H14N.C15H12N2.C12H11N2.C12H10N.3C11H8N.CH4.3Ir/c1-2-7-16-13(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;1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;1-14-7-5-6-10-17(14)16-11-12-18(19-13-16)15-8-3-2-4-9-15;1-3-7-14(8-4-1)16-11-12-17(13-16)15-9-5-2-6-10-15;1-9-6-7-14-8-10-4-2-3-5-11(10)12(14)13-9;1-2-6-11-10(5-1)9-13-8-4-3-7-12(11)13;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;/h1-10H,11H2;1-12H,13H2;2-10,12-13H,1H3;2-8,10-13H,1H3;1-9,11-13H;2-7H,8H2,1H3;1-8H,9H2;3*1-6,8-9H;1H4;;;/q2*+1;2*-1;-2;2*+1;3*-1;;;;+3/i;;;;;;1D,2D,3D,4D,5D,6D,7D
• InChIKey: JPUZCHDADVIXDB-KOUAQHIRSA-N
• XLogP: 32.48
• TPSA: 99.34 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2641.36
LogP ≤ 5	32.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 1,2,3,7,8,9,10-heptadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;bis(iridium);iridium(3+);methane;4-methyl-5-phenyl-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;2-methyl-6H-pyrimido[2,1-a]isoindol-5-ium;1-phenyl-3-phenyl-2H-imidazol-2-ide;tris(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 1,2,3,7,8,9,10-heptadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;bis(iridium);iridium(3+);methane;4-methyl-5-phenyl-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;2-methyl-6H-pyrimido[2,1-a]isoindol-5-ium;1-phenyl-3-phenyl-2H-imidazol-2-ide;tris(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 161374676) is 1,2,3,7,8,9,10-heptadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;bis(iridium);iridium(3+);methane;4-methyl-5-phenyl-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;2-methyl-6H-pyrimido[2,1-a]isoindol-5-ium;1-phenyl-3-phenyl-2H-imidazol-2-ide;tris(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 1,2,3,7,8,9,10-heptadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;bis(iridium);iridium(3+);methane;4-methyl-5-phenyl-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;2-methyl-6H-pyrimido[2,1-a]isoindol-5-ium;1-phenyl-3-phenyl-2H-imidazol-2-ide;tris(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 1,2,3,7,8,9,10-heptadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;bis(iridium);iridium(3+);methane;4-methyl-5-phenyl-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;2-methyl-6H-pyrimido[2,1-a]isoindol-5-ium;1-phenyl-3-phenyl-2H-imidazol-2-ide;tris(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 C.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1cc[n+]2c(n1)-c1ccccc1C2.Cc1ccccc1-c1ccc(-c2[c-]cccc2)nc1.[2H]c1c[n+]2c(c([2H])c1[2H])-c1c([2H])c([2H])c([2H])c([2H])c1C2.[Ir+3].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1N1C=CN(c2ccccc2)[CH-]1.c1cc[n+]2c(c1)-c1c(ccc3c1sc1ccccc13)C2.c1ccc(-c2ccc3c(c2)-c2cccc[n+]2C3)cc1.

What is the InChIKey of 1,2,3,7,8,9,10-heptadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;bis(iridium);iridium(3+);methane;4-methyl-5-phenyl-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;2-methyl-6H-pyrimido[2,1-a]isoindol-5-ium;1-phenyl-3-phenyl-2H-imidazol-2-ide;tris(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 JPUZCHDADVIXDB-KOUAQHIRSA-N. The full InChI is InChI=1S/C18H12NS.3C18H14N.C15H12N2.C12H11N2.C12H10N.3C11H8N.CH4.3Ir/c1-2-7-16-13(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;1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;1-14-7-5-6-10-17(14)16-11-12-18(19-13-16)15-8-3-2-4-9-15;1-3-7-14(8-4-1)16-11-12-17(13-16)15-9-5-2-6-10-15;1-9-6-7-14-8-10-4-2-3-5-11(10)12(14)13-9;1-2-6-11-10(5-1)9-13-8-4-3-7-12(11)13;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;/h1-10H,11H2;1-12H,13H2;2-10,12-13H,1H3;2-8,10-13H,1H3;1-9,11-13H;2-7H,8H2,1H3;1-8H,9H2;3*1-6,8-9H;1H4;;;/q2*+1;2*-1;-2;2*+1;3*-1;;;;+3/i;;;;;;1D,2D,3D,4D,5D,6D,7D;;;;;;;.

What are the key properties of 1,2,3,7,8,9,10-heptadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;bis(iridium);iridium(3+);methane;4-methyl-5-phenyl-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;2-methyl-6H-pyrimido[2,1-a]isoindol-5-ium;1-phenyl-3-phenyl-2H-imidazol-2-ide;tris(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?

1,2,3,7,8,9,10-heptadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;bis(iridium);iridium(3+);methane;4-methyl-5-phenyl-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;2-methyl-6H-pyrimido[2,1-a]isoindol-5-ium;1-phenyl-3-phenyl-2H-imidazol-2-ide;tris(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 2641.36 g/mol, XLogP of 32.48, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,7,8,9,10-heptadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;bis(iridium);iridium(3+);methane;4-methyl-5-phenyl-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;2-methyl-6H-pyrimido[2,1-a]isoindol-5-ium;1-phenyl-3-phenyl-2H-imidazol-2-ide;tris(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 161374676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).