bis(2-(3H-dibenzothiophen-3-id-4-yl)pyridine);pentakis(iridium);iridium(3+);4-methyl-2-pyridin-2-ylpyrimidine;2-(3-phenylbenzene-6-id-1-yl)pyridine;3-phenyl-1-phenyl-2H-imidazol-1-ium-2-ide;bis(2-phenylpyridine);1,5,6-trideuterio-2-(3,4,5,6-tetradeuterio-2-pyridinyl)pyrimidin-1-ium

C107H76Ir6N13S2-2 — CID 157315140

IUPACbis(2-(3H-dibenzothiophen-3-id-4-yl)pyridine);pentakis(iridium);iridium(3+);4-methyl-2-pyridin-2-ylpyrimidine;2-(3-phenylbenzene-6-id-1-yl)pyridine;3-phenyl-1-phenyl-2H-imidazol-1-ium-2-ide;bis(2-phenylpyridine);1,5,6-trideuterio-2-(3,4,5,6-tetradeuterio-2-pyridinyl)pyrimidin-1-ium
SMILESCc1ccnc(-c2ccccn2)n1.[2H]c1cnc(-c2nc([2H])c([2H])c([2H])c2[2H])[n+]([2H])c1[2H].[Ir+3].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccc2c(sc3ccccc32)c1-c1ccccn1.[c-]1ccc2c(sc3ccccc32)c1-c1ccccn1.[c-]1ccccc1-[n+]1[c-]n(-c2ccccc2)cc1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/2C17H10NS.C17H12N.C15H11N2.2C11H8N.C10H9N3.C9H7N3.6Ir/c2*1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;1-3-7-14(8-4-1)16-11-12-17(13-16)15-9-5-2-6-10-15;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-8-5-7-12-10(13-8)9-4-2-3-6-11-9;1-2-5-10-8(4-1)9-11-6-3-7-12-9;;;;;;/h2*1-7,9-11H;1-9,11-13H;1-9,11-12H;2*1-6,8-9H;2-7H,1H3;1-7H;;;;;;/q6*-1;;;;;;;;+3/p+1/i;;;;;;;1D,2D,3D,4D,5D,6D;;;;;;/hD
InChIKeyFKQQHBVFRNXACO-MJBBSMQASA-O
MW2768.35 g/mol
LogP24.29
Rot. Bonds10

About bis(2-(3H-dibenzothiophen-3-id-4-yl)pyridine);pentakis(iridium);iridium(3+);4-methyl-2-pyridin-2-ylpyrimidine;2-(3-phenylbenzene-6-id-1-yl)pyridine;3-phenyl-1-phenyl-2H-imidazol-1-ium-2-ide;bis(2-phenylpyridine);1,5,6-trideuterio-2-(3,4,5,6-tetradeuterio-2-pyridinyl)pyrimidin-1-ium

bis(2-(3H-dibenzothiophen-3-id-4-yl)pyridine);pentakis(iridium);iridium(3+);4-methyl-2-pyridin-2-ylpyrimidine;2-(3-phenylbenzene-6-id-1-yl)pyridine;3-phenyl-1-phenyl-2H-imidazol-1-ium-2-ide;bis(2-phenylpyridine);1,5,6-trideuterio-2-(3,4,5,6-tetradeuterio-2-pyridinyl)pyrimidin-1-ium (PubChem CID 157315140) has the molecular formula C107H76Ir6N13S2-2 and a molecular weight of 2768.35 g/mol. Its IUPAC name is bis(2-(3H-dibenzothiophen-3-id-4-yl)pyridine);pentakis(iridium);iridium(3+);4-methyl-2-pyridin-2-ylpyrimidine;2-(3-phenylbenzene-6-id-1-yl)pyridine;3-phenyl-1-phenyl-2H-imidazol-1-ium-2-ide;bis(2-phenylpyridine);1,5,6-trideuterio-2-(3,4,5,6-tetradeuterio-2-pyridinyl)pyrimidin-1-ium.

Molecular Properties

Compound Namebis(2-(3H-dibenzothiophen-3-id-4-yl)pyridine);pentakis(iridium);iridium(3+);4-methyl-2-pyridin-2-ylpyrimidine;2-(3-phenylbenzene-6-id-1-yl)pyridine;3-phenyl-1-phenyl-2H-imidazol-1-ium-2-ide;bis(2-phenylpyridine);1,5,6-trideuterio-2-(3,4,5,6-tetradeuterio-2-pyridinyl)pyrimidin-1-ium
PubChem CID157315140
Molecular FormulaC107H76Ir6N13S2-2
Molecular Weight2768.35 g/mol
Exact Mass2771.40
IUPAC Namebis(2-(3H-dibenzothiophen-3-id-4-yl)pyridine);pentakis(iridium);iridium(3+);4-methyl-2-pyridin-2-ylpyrimidine;2-(3-phenylbenzene-6-id-1-yl)pyridine;3-phenyl-1-phenyl-2H-imidazol-1-ium-2-ide;bis(2-phenylpyridine);1,5,6-trideuterio-2-(3,4,5,6-tetradeuterio-2-pyridinyl)pyrimidin-1-ium
SMILESCc1ccnc(-c2ccccn2)n1.[2H]c1cnc(-c2nc([2H])c([2H])c([2H])c2[2H])[n+]([2H])c1[2H].[Ir+3].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccc2c(sc3ccccc32)c1-c1ccccn1.[c-]1ccc2c(sc3ccccc32)c1-c1ccccn1.[c-]1ccccc1-[n+]1[c-]n(-c2ccccc2)cc1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/2C17H10NS.C17H12N.C15H11N2.2C11H8N.C10H9N3.C9H7N3.6Ir/c2*1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;1-3-7-14(8-4-1)16-11-12-17(13-16)15-9-5-2-6-10-15;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-8-5-7-12-10(13-8)9-4-2-3-6-11-9;1-2-5-10-8(4-1)9-11-6-3-7-12-9;;;;;;/h2*1-7,9-11H;1-9,11-13H;1-9,11-12H;2*1-6,8-9H;2-7H,1H3;1-7H;;;;;;/q6*-1;;;;;;;;+3/p+1/i;;;;;;;1D,2D,3D,4D,5D,6D;;;;;;/hD
InChIKeyFKQQHBVFRNXACO-MJBBSMQASA-O
XLogP24.29
TPSA151.85 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002768.35
LogP ≤ 524.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze bis(2-(3H-dibenzothiophen-3-id-4-yl)pyridine);pentakis(iridium);iridium(3+);4-methyl-2-pyridin-2-ylpyrimidine;2-(3-phenylbenzene-6-id-1-yl)pyridine;3-phenyl-1-phenyl-2H-imidazol-1-ium-2-ide;bis(2-phenylpyridine);1,5,6-trideuterio-2-(3,4,5,6-tetradeuterio-2-pyridinyl)pyrimidin-1-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(2-(3H-dibenzothiophen-3-id-4-yl)pyridine);pentakis(iridium);iridium(3+);4-methyl-2-pyridin-2-ylpyrimidine;2-(3-phenylbenzene-6-id-1-yl)pyridine;3-phenyl-1-phenyl-2H-imidazol-1-ium-2-ide;bis(2-phenylpyridine);1,5,6-trideuterio-2-(3,4,5,6-tetradeuterio-2-pyridinyl)pyrimidin-1-ium?
The IUPAC name of bis(2-(3H-dibenzothiophen-3-id-4-yl)pyridine);pentakis(iridium);iridium(3+);4-methyl-2-pyridin-2-ylpyrimidine;2-(3-phenylbenzene-6-id-1-yl)pyridine;3-phenyl-1-phenyl-2H-imidazol-1-ium-2-ide;bis(2-phenylpyridine);1,5,6-trideuterio-2-(3,4,5,6-tetradeuterio-2-pyridinyl)pyrimidin-1-ium (CID 157315140) is bis(2-(3H-dibenzothiophen-3-id-4-yl)pyridine);pentakis(iridium);iridium(3+);4-methyl-2-pyridin-2-ylpyrimidine;2-(3-phenylbenzene-6-id-1-yl)pyridine;3-phenyl-1-phenyl-2H-imidazol-1-ium-2-ide;bis(2-phenylpyridine);1,5,6-trideuterio-2-(3,4,5,6-tetradeuterio-2-pyridinyl)pyrimidin-1-ium.
What is the SMILES notation for bis(2-(3H-dibenzothiophen-3-id-4-yl)pyridine);pentakis(iridium);iridium(3+);4-methyl-2-pyridin-2-ylpyrimidine;2-(3-phenylbenzene-6-id-1-yl)pyridine;3-phenyl-1-phenyl-2H-imidazol-1-ium-2-ide;bis(2-phenylpyridine);1,5,6-trideuterio-2-(3,4,5,6-tetradeuterio-2-pyridinyl)pyrimidin-1-ium?
The canonical SMILES for bis(2-(3H-dibenzothiophen-3-id-4-yl)pyridine);pentakis(iridium);iridium(3+);4-methyl-2-pyridin-2-ylpyrimidine;2-(3-phenylbenzene-6-id-1-yl)pyridine;3-phenyl-1-phenyl-2H-imidazol-1-ium-2-ide;bis(2-phenylpyridine);1,5,6-trideuterio-2-(3,4,5,6-tetradeuterio-2-pyridinyl)pyrimidin-1-ium is Cc1ccnc(-c2ccccn2)n1.[2H]c1cnc(-c2nc([2H])c([2H])c([2H])c2[2H])[n+]([2H])c1[2H].[Ir+3].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccc2c(sc3ccccc32)c1-c1ccccn1.[c-]1ccc2c(sc3ccccc32)c1-c1ccccn1.[c-]1ccccc1-[n+]1[c-]n(-c2ccccc2)cc1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of bis(2-(3H-dibenzothiophen-3-id-4-yl)pyridine);pentakis(iridium);iridium(3+);4-methyl-2-pyridin-2-ylpyrimidine;2-(3-phenylbenzene-6-id-1-yl)pyridine;3-phenyl-1-phenyl-2H-imidazol-1-ium-2-ide;bis(2-phenylpyridine);1,5,6-trideuterio-2-(3,4,5,6-tetradeuterio-2-pyridinyl)pyrimidin-1-ium?
The InChIKey is FKQQHBVFRNXACO-MJBBSMQASA-O. The full InChI is InChI=1S/2C17H10NS.C17H12N.C15H11N2.2C11H8N.C10H9N3.C9H7N3.6Ir/c2*1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;1-3-7-14(8-4-1)16-11-12-17(13-16)15-9-5-2-6-10-15;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-8-5-7-12-10(13-8)9-4-2-3-6-11-9;1-2-5-10-8(4-1)9-11-6-3-7-12-9;;;;;;/h2*1-7,9-11H;1-9,11-13H;1-9,11-12H;2*1-6,8-9H;2-7H,1H3;1-7H;;;;;;/q6*-1;;;;;;;;+3/p+1/i;;;;;;;1D,2D,3D,4D,5D,6D;;;;;;/hD.
What are the key properties of bis(2-(3H-dibenzothiophen-3-id-4-yl)pyridine);pentakis(iridium);iridium(3+);4-methyl-2-pyridin-2-ylpyrimidine;2-(3-phenylbenzene-6-id-1-yl)pyridine;3-phenyl-1-phenyl-2H-imidazol-1-ium-2-ide;bis(2-phenylpyridine);1,5,6-trideuterio-2-(3,4,5,6-tetradeuterio-2-pyridinyl)pyrimidin-1-ium?
bis(2-(3H-dibenzothiophen-3-id-4-yl)pyridine);pentakis(iridium);iridium(3+);4-methyl-2-pyridin-2-ylpyrimidine;2-(3-phenylbenzene-6-id-1-yl)pyridine;3-phenyl-1-phenyl-2H-imidazol-1-ium-2-ide;bis(2-phenylpyridine);1,5,6-trideuterio-2-(3,4,5,6-tetradeuterio-2-pyridinyl)pyrimidin-1-ium has a molecular weight of 2768.35 g/mol, XLogP of 24.29, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(3H-dibenzothiophen-3-id-4-yl)pyridine);pentakis(iridium);iridium(3+);4-methyl-2-pyridin-2-ylpyrimidine;2-(3-phenylbenzene-6-id-1-yl)pyridine;3-phenyl-1-phenyl-2H-imidazol-1-ium-2-ide;bis(2-phenylpyridine);1,5,6-trideuterio-2-(3,4,5,6-tetradeuterio-2-pyridinyl)pyrimidin-1-ium is sourced from PubChem (CID 157315140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).