10-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-9H-naphtho[1,2-b][1]benzofuran-9-ide-2-carbonitrile;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium

C46H35F2IrN3O-2 — CID 171051575

About 10-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-9H-naphtho[1,2-b][1]benzofuran-9-ide-2-carbonitrile;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium

10-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-9H-naphtho[1,2-b][1]benzofuran-9-ide-2-carbonitrile;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium (PubChem CID 171051575) has the molecular formula C46H35F2IrN3O-2 and a molecular weight of 884.07 g/mol. Its IUPAC name is 10-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-9H-naphtho[1,2-b][1]benzofuran-9-ide-2-carbonitrile;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium.

Molecular Properties

• Compound Name: 10-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-9H-naphtho[1,2-b][1]benzofuran-9-ide-2-carbonitrile;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium
• PubChem CID: 171051575
• Molecular Formula: C46H35F2IrN3O-2
• Molecular Weight: 884.07 g/mol
• Exact Mass: 884.29
• IUPAC Name: 10-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-9H-naphtho[1,2-b][1]benzofuran-9-ide-2-carbonitrile;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium
• SMILES: Fc1c[c-]c(-c2ccccn2)c(F)c1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c4cc(C#N)ccc4ccc32)cc1-c1ccc(C([2H])([2H])C(C)(C)C)cc1C([2H])([2H])[2H].[Ir]
• InChI: InChI=1S/C35H29N2O.C11H6F2N.Ir/c1-21-15-23(18-35(3,4)5)10-13-26(21)30-17-32(37-20-22(30)2)29-8-6-7-27-28-14-12-25-11-9-24(19-36)16-31(25)34(28)38-33(27)29;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h6-7,9-17,20H,18H2,1-5H3;1-4,6-7H;/q2*-1;/i1D3,2D3,18D2
• InChIKey: LPWCKMOPZNVRRN-ZMMGHXQPSA-N
• XLogP: 12.17
• TPSA: 62.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.07
LogP ≤ 5	12.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-9H-naphtho[1,2-b][1]benzofuran-9-ide-2-carbonitrile;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium?

The IUPAC name of 10-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-9H-naphtho[1,2-b][1]benzofuran-9-ide-2-carbonitrile;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium (CID 171051575) is 10-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-9H-naphtho[1,2-b][1]benzofuran-9-ide-2-carbonitrile;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium.

What is the SMILES notation for 10-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-9H-naphtho[1,2-b][1]benzofuran-9-ide-2-carbonitrile;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium?

The canonical SMILES for 10-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-9H-naphtho[1,2-b][1]benzofuran-9-ide-2-carbonitrile;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium is Fc1c[c-]c(-c2ccccn2)c(F)c1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c4cc(C#N)ccc4ccc32)cc1-c1ccc(C([2H])([2H])C(C)(C)C)cc1C([2H])([2H])[2H].[Ir].

What is the InChIKey of 10-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-9H-naphtho[1,2-b][1]benzofuran-9-ide-2-carbonitrile;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium?

The InChIKey is LPWCKMOPZNVRRN-ZMMGHXQPSA-N. The full InChI is InChI=1S/C35H29N2O.C11H6F2N.Ir/c1-21-15-23(18-35(3,4)5)10-13-26(21)30-17-32(37-20-22(30)2)29-8-6-7-27-28-14-12-25-11-9-24(19-36)16-31(25)34(28)38-33(27)29;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h6-7,9-17,20H,18H2,1-5H3;1-4,6-7H;/q2*-1;/i1D3,2D3,18D2;;.

What are the key properties of 10-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-9H-naphtho[1,2-b][1]benzofuran-9-ide-2-carbonitrile;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium?

10-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-9H-naphtho[1,2-b][1]benzofuran-9-ide-2-carbonitrile;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium has a molecular weight of 884.07 g/mol, XLogP of 12.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-9H-naphtho[1,2-b][1]benzofuran-9-ide-2-carbonitrile;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium is sourced from PubChem (CID 171051575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).