6-[6-deuterio-4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;pentakis(iridium);bis(4-methyl-2-phenylpyridine);5-methyl-2-phenylpyridine;tris(6-(4-methyl-2-pyridinyl)-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile);bis(2-phenylpyridine);4-phenyl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile

C185H125Ir5N15O5-10 — CID 163527375

About 6-[6-deuterio-4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;pentakis(iridium);bis(4-methyl-2-phenylpyridine);5-methyl-2-phenylpyridine;tris(6-(4-methyl-2-pyridinyl)-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile);bis(2-phenylpyridine);4-phenyl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile

6-[6-deuterio-4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;pentakis(iridium);bis(4-methyl-2-phenylpyridine);5-methyl-2-phenylpyridine;tris(6-(4-methyl-2-pyridinyl)-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile);bis(2-phenylpyridine);4-phenyl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile (PubChem CID 163527375) has the molecular formula C185H125Ir5N15O5-10 and a molecular weight of 3602.24 g/mol. Its IUPAC name is 6-[6-deuterio-4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;pentakis(iridium);bis(4-methyl-2-phenylpyridine);5-methyl-2-phenylpyridine;tris(6-(4-methyl-2-pyridinyl)-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile);bis(2-phenylpyridine);4-phenyl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[6-deuterio-4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;pentakis(iridium);bis(4-methyl-2-phenylpyridine);5-methyl-2-phenylpyridine;tris(6-(4-methyl-2-pyridinyl)-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile);bis(2-phenylpyridine);4-phenyl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile
• PubChem CID: 163527375
• Molecular Formula: C185H125Ir5N15O5-10
• Molecular Weight: 3602.24 g/mol
• Exact Mass: 3603.84
• IUPAC Name: 6-[6-deuterio-4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;pentakis(iridium);bis(4-methyl-2-phenylpyridine);5-methyl-2-phenylpyridine;tris(6-(4-methyl-2-pyridinyl)-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile);bis(2-phenylpyridine);4-phenyl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile
• SMILES: Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccnc(-c2[c-]ccc3c2oc2c(-c4ccccc4)c(C#N)ccc23)c1.Cc1ccnc(-c2[c-]ccc3c2oc2c(-c4ccccc4)c(C#N)ccc23)c1.Cc1ccnc(-c2[c-]ccc3c2oc2c(-c4ccccc4)c(C#N)ccc23)c1.Cc1ccnc(-c2[c-]cccc2)c1.Cc1ccnc(-c2[c-]cccc2)c1.N#Cc1ccc2c(oc3c(-c4ccccn4)[c-]ccc32)c1-c1ccccc1.[2H]c1cc(C([2H])([2H])C(C)C)cc(-c2[c-]ccc3c2oc2c(-c4ccccc4)c(C#N)ccc23)n1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C28H21N2O.3C25H15N2O.C24H13N2O.3C12H10N.2C11H8N.5Ir/c1-18(2)15-19-13-14-30-25(16-19)24-10-6-9-22-23-12-11-21(17-29)26(28(23)31-27(22)24)20-7-4-3-5-8-20;3*1-16-12-13-27-22(14-16)21-9-5-8-19-20-11-10-18(15-26)23(25(20)28-24(19)21)17-6-3-2-4-7-17;25-15-17-12-13-19-18-9-6-10-20(21-11-4-5-14-26-21)23(18)27-24(19)22(17)16-7-2-1-3-8-16;2*1-10-7-8-13-12(9-10)11-5-3-2-4-6-11;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;;/h3-9,11-14,16,18H,15H2,1-2H3;3*2-8,10-14H,1H3;1-9,11-14H;3*2-5,7-9H,1H3;2*1-6,8-9H;;;;;/q10*-1;;;;;/i14D,15D2
• InChIKey: YLSNRWZTIDHGQM-CLBJUVRASA-N
• XLogP: 45.71
• TPSA: 313.55 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 210
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3602.24
LogP ≤ 5	45.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[6-deuterio-4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;pentakis(iridium);bis(4-methyl-2-phenylpyridine);5-methyl-2-phenylpyridine;tris(6-(4-methyl-2-pyridinyl)-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile);bis(2-phenylpyridine);4-phenyl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile?

The IUPAC name of 6-[6-deuterio-4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;pentakis(iridium);bis(4-methyl-2-phenylpyridine);5-methyl-2-phenylpyridine;tris(6-(4-methyl-2-pyridinyl)-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile);bis(2-phenylpyridine);4-phenyl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile (CID 163527375) is 6-[6-deuterio-4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;pentakis(iridium);bis(4-methyl-2-phenylpyridine);5-methyl-2-phenylpyridine;tris(6-(4-methyl-2-pyridinyl)-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile);bis(2-phenylpyridine);4-phenyl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile.

What is the SMILES notation for 6-[6-deuterio-4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;pentakis(iridium);bis(4-methyl-2-phenylpyridine);5-methyl-2-phenylpyridine;tris(6-(4-methyl-2-pyridinyl)-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile);bis(2-phenylpyridine);4-phenyl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile?

The canonical SMILES for 6-[6-deuterio-4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;pentakis(iridium);bis(4-methyl-2-phenylpyridine);5-methyl-2-phenylpyridine;tris(6-(4-methyl-2-pyridinyl)-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile);bis(2-phenylpyridine);4-phenyl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile is Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccnc(-c2[c-]ccc3c2oc2c(-c4ccccc4)c(C#N)ccc23)c1.Cc1ccnc(-c2[c-]ccc3c2oc2c(-c4ccccc4)c(C#N)ccc23)c1.Cc1ccnc(-c2[c-]ccc3c2oc2c(-c4ccccc4)c(C#N)ccc23)c1.Cc1ccnc(-c2[c-]cccc2)c1.Cc1ccnc(-c2[c-]cccc2)c1.N#Cc1ccc2c(oc3c(-c4ccccn4)[c-]ccc32)c1-c1ccccc1.[2H]c1cc(C([2H])([2H])C(C)C)cc(-c2[c-]ccc3c2oc2c(-c4ccccc4)c(C#N)ccc23)n1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 6-[6-deuterio-4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;pentakis(iridium);bis(4-methyl-2-phenylpyridine);5-methyl-2-phenylpyridine;tris(6-(4-methyl-2-pyridinyl)-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile);bis(2-phenylpyridine);4-phenyl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile?

The InChIKey is YLSNRWZTIDHGQM-CLBJUVRASA-N. The full InChI is InChI=1S/C28H21N2O.3C25H15N2O.C24H13N2O.3C12H10N.2C11H8N.5Ir/c1-18(2)15-19-13-14-30-25(16-19)24-10-6-9-22-23-12-11-21(17-29)26(28(23)31-27(22)24)20-7-4-3-5-8-20;3*1-16-12-13-27-22(14-16)21-9-5-8-19-20-11-10-18(15-26)23(25(20)28-24(19)21)17-6-3-2-4-7-17;25-15-17-12-13-19-18-9-6-10-20(21-11-4-5-14-26-21)23(18)27-24(19)22(17)16-7-2-1-3-8-16;2*1-10-7-8-13-12(9-10)11-5-3-2-4-6-11;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;;/h3-9,11-14,16,18H,15H2,1-2H3;3*2-8,10-14H,1H3;1-9,11-14H;3*2-5,7-9H,1H3;2*1-6,8-9H;;;;;/q10*-1;;;;;/i14D,15D2;;;;;;;;;;;;;;.

What are the key properties of 6-[6-deuterio-4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;pentakis(iridium);bis(4-methyl-2-phenylpyridine);5-methyl-2-phenylpyridine;tris(6-(4-methyl-2-pyridinyl)-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile);bis(2-phenylpyridine);4-phenyl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile?

6-[6-deuterio-4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;pentakis(iridium);bis(4-methyl-2-phenylpyridine);5-methyl-2-phenylpyridine;tris(6-(4-methyl-2-pyridinyl)-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile);bis(2-phenylpyridine);4-phenyl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile has a molecular weight of 3602.24 g/mol, XLogP of 45.71, 17 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-deuterio-4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;pentakis(iridium);bis(4-methyl-2-phenylpyridine);5-methyl-2-phenylpyridine;tris(6-(4-methyl-2-pyridinyl)-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile);bis(2-phenylpyridine);4-phenyl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile is sourced from PubChem (CID 163527375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).