2-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)-4-methylpyridine;2-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)pyridine;tris(2-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)pyridine);hexakis(iridium);tris(2-methyl-6-phenylpyridine);3-methyl-2-phenylpyridine;bis(2-phenylpyridine);3-pyridin-2-ylbenzene-4-ide-1-carbonitrile

C198H135Ir6N13O2S3-12 — CID 157140720

IUPAC2-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)-4-methylpyridine;2-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)pyridine;tris(2-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)pyridine);hexakis(iridium);tris(2-methyl-6-phenylpyridine);3-methyl-2-phenylpyridine;bis(2-phenylpyridine);3-pyridin-2-ylbenzene-4-ide-1-carbonitrile
SMILESCc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.Cc1cccnc1-c1[c-]cccc1.Cc1ccnc(-c2[c-]ccc(-c3cccc4c3oc3ccccc34)c2)c1.N#Cc1cc[c-]c(-c2ccccn2)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc(-c2cccc3c2oc2ccccc23)cc1-c1ccccn1.[c-]1ccc(-c2cccc3c2sc2ccccc23)cc1-c1ccccn1.[c-]1ccc(-c2cccc3c2sc2ccccc23)cc1-c1ccccn1.[c-]1ccc(-c2cccc3c2sc2ccccc23)cc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C24H16NO.C23H14NO.3C23H14NS.C12H7N2.4C12H10N.2C11H8N.6Ir/c1-16-12-13-25-22(14-16)18-7-4-6-17(15-18)19-9-5-10-21-20-8-2-3-11-23(20)26-24(19)21;4*1-2-13-22-19(9-1)20-11-6-10-18(23(20)25-22)16-7-5-8-17(15-16)21-12-3-4-14-24-21;13-9-10-4-3-5-11(8-10)12-6-1-2-7-14-12;1-10-6-5-9-13-12(10)11-7-3-2-4-8-11;3*1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;;;/h2-6,8-15H,1H3;4*1-7,9-15H;1-4,6-8H;4*2-7,9H,1H3;2*1-6,8-9H;;;;;;/q12*-1;;;;;;
InChIKeyNIDJMCZLSBSYAJ-UHFFFAOYSA-N
MW3977.85 g/mol
LogP51.22
Rot. Bonds17

About 2-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)-4-methylpyridine;2-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)pyridine;tris(2-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)pyridine);hexakis(iridium);tris(2-methyl-6-phenylpyridine);3-methyl-2-phenylpyridine;bis(2-phenylpyridine);3-pyridin-2-ylbenzene-4-ide-1-carbonitrile

2-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)-4-methylpyridine;2-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)pyridine;tris(2-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)pyridine);hexakis(iridium);tris(2-methyl-6-phenylpyridine);3-methyl-2-phenylpyridine;bis(2-phenylpyridine);3-pyridin-2-ylbenzene-4-ide-1-carbonitrile (PubChem CID 157140720) has the molecular formula C198H135Ir6N13O2S3-12 and a molecular weight of 3977.85 g/mol. Its IUPAC name is 2-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)-4-methylpyridine;2-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)pyridine;tris(2-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)pyridine);hexakis(iridium);tris(2-methyl-6-phenylpyridine);3-methyl-2-phenylpyridine;bis(2-phenylpyridine);3-pyridin-2-ylbenzene-4-ide-1-carbonitrile.

Molecular Properties

Compound Name2-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)-4-methylpyridine;2-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)pyridine;tris(2-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)pyridine);hexakis(iridium);tris(2-methyl-6-phenylpyridine);3-methyl-2-phenylpyridine;bis(2-phenylpyridine);3-pyridin-2-ylbenzene-4-ide-1-carbonitrile
PubChem CID157140720
Molecular FormulaC198H135Ir6N13O2S3-12
Molecular Weight3977.85 g/mol
Exact Mass3979.79
IUPAC Name2-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)-4-methylpyridine;2-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)pyridine;tris(2-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)pyridine);hexakis(iridium);tris(2-methyl-6-phenylpyridine);3-methyl-2-phenylpyridine;bis(2-phenylpyridine);3-pyridin-2-ylbenzene-4-ide-1-carbonitrile
SMILESCc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.Cc1cccnc1-c1[c-]cccc1.Cc1ccnc(-c2[c-]ccc(-c3cccc4c3oc3ccccc34)c2)c1.N#Cc1cc[c-]c(-c2ccccn2)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc(-c2cccc3c2oc2ccccc23)cc1-c1ccccn1.[c-]1ccc(-c2cccc3c2sc2ccccc23)cc1-c1ccccn1.[c-]1ccc(-c2cccc3c2sc2ccccc23)cc1-c1ccccn1.[c-]1ccc(-c2cccc3c2sc2ccccc23)cc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C24H16NO.C23H14NO.3C23H14NS.C12H7N2.4C12H10N.2C11H8N.6Ir/c1-16-12-13-25-22(14-16)18-7-4-6-17(15-18)19-9-5-10-21-20-8-2-3-11-23(20)26-24(19)21;4*1-2-13-22-19(9-1)20-11-6-10-18(23(20)25-22)16-7-5-8-17(15-16)21-12-3-4-14-24-21;13-9-10-4-3-5-11(8-10)12-6-1-2-7-14-12;1-10-6-5-9-13-12(10)11-7-3-2-4-8-11;3*1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;;;/h2-6,8-15H,1H3;4*1-7,9-15H;1-4,6-8H;4*2-7,9H,1H3;2*1-6,8-9H;;;;;;/q12*-1;;;;;;
InChIKeyNIDJMCZLSBSYAJ-UHFFFAOYSA-N
XLogP51.22
TPSA204.75 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms222
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003977.85
LogP ≤ 551.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)-4-methylpyridine;2-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)pyridine;tris(2-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)pyridine);hexakis(iridium);tris(2-methyl-6-phenylpyridine);3-methyl-2-phenylpyridine;bis(2-phenylpyridine);3-pyridin-2-ylbenzene-4-ide-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)-4-methylpyridine;2-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)pyridine;tris(2-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)pyridine);hexakis(iridium);tris(2-methyl-6-phenylpyridine);3-methyl-2-phenylpyridine;bis(2-phenylpyridine);3-pyridin-2-ylbenzene-4-ide-1-carbonitrile?
The IUPAC name of 2-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)-4-methylpyridine;2-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)pyridine;tris(2-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)pyridine);hexakis(iridium);tris(2-methyl-6-phenylpyridine);3-methyl-2-phenylpyridine;bis(2-phenylpyridine);3-pyridin-2-ylbenzene-4-ide-1-carbonitrile (CID 157140720) is 2-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)-4-methylpyridine;2-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)pyridine;tris(2-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)pyridine);hexakis(iridium);tris(2-methyl-6-phenylpyridine);3-methyl-2-phenylpyridine;bis(2-phenylpyridine);3-pyridin-2-ylbenzene-4-ide-1-carbonitrile.
What is the SMILES notation for 2-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)-4-methylpyridine;2-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)pyridine;tris(2-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)pyridine);hexakis(iridium);tris(2-methyl-6-phenylpyridine);3-methyl-2-phenylpyridine;bis(2-phenylpyridine);3-pyridin-2-ylbenzene-4-ide-1-carbonitrile?
The canonical SMILES for 2-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)-4-methylpyridine;2-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)pyridine;tris(2-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)pyridine);hexakis(iridium);tris(2-methyl-6-phenylpyridine);3-methyl-2-phenylpyridine;bis(2-phenylpyridine);3-pyridin-2-ylbenzene-4-ide-1-carbonitrile is Cc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.Cc1cccnc1-c1[c-]cccc1.Cc1ccnc(-c2[c-]ccc(-c3cccc4c3oc3ccccc34)c2)c1.N#Cc1cc[c-]c(-c2ccccn2)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc(-c2cccc3c2oc2ccccc23)cc1-c1ccccn1.[c-]1ccc(-c2cccc3c2sc2ccccc23)cc1-c1ccccn1.[c-]1ccc(-c2cccc3c2sc2ccccc23)cc1-c1ccccn1.[c-]1ccc(-c2cccc3c2sc2ccccc23)cc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 2-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)-4-methylpyridine;2-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)pyridine;tris(2-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)pyridine);hexakis(iridium);tris(2-methyl-6-phenylpyridine);3-methyl-2-phenylpyridine;bis(2-phenylpyridine);3-pyridin-2-ylbenzene-4-ide-1-carbonitrile?
The InChIKey is NIDJMCZLSBSYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16NO.C23H14NO.3C23H14NS.C12H7N2.4C12H10N.2C11H8N.6Ir/c1-16-12-13-25-22(14-16)18-7-4-6-17(15-18)19-9-5-10-21-20-8-2-3-11-23(20)26-24(19)21;4*1-2-13-22-19(9-1)20-11-6-10-18(23(20)25-22)16-7-5-8-17(15-16)21-12-3-4-14-24-21;13-9-10-4-3-5-11(8-10)12-6-1-2-7-14-12;1-10-6-5-9-13-12(10)11-7-3-2-4-8-11;3*1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;;;/h2-6,8-15H,1H3;4*1-7,9-15H;1-4,6-8H;4*2-7,9H,1H3;2*1-6,8-9H;;;;;;/q12*-1;;;;;;.
What are the key properties of 2-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)-4-methylpyridine;2-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)pyridine;tris(2-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)pyridine);hexakis(iridium);tris(2-methyl-6-phenylpyridine);3-methyl-2-phenylpyridine;bis(2-phenylpyridine);3-pyridin-2-ylbenzene-4-ide-1-carbonitrile?
2-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)-4-methylpyridine;2-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)pyridine;tris(2-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)pyridine);hexakis(iridium);tris(2-methyl-6-phenylpyridine);3-methyl-2-phenylpyridine;bis(2-phenylpyridine);3-pyridin-2-ylbenzene-4-ide-1-carbonitrile has a molecular weight of 3977.85 g/mol, XLogP of 51.22, 17 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)-4-methylpyridine;2-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)pyridine;tris(2-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)pyridine);hexakis(iridium);tris(2-methyl-6-phenylpyridine);3-methyl-2-phenylpyridine;bis(2-phenylpyridine);3-pyridin-2-ylbenzene-4-ide-1-carbonitrile is sourced from PubChem (CID 157140720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).