6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-propan-2-yl-2-pyridinyl]-4-methyl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)

C58H49IrN4O — CID 170930767

About 6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-propan-2-yl-2-pyridinyl]-4-methyl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)

6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-propan-2-yl-2-pyridinyl]-4-methyl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) (PubChem CID 170930767) has the molecular formula C58H49IrN4O and a molecular weight of 1022.35 g/mol. Its IUPAC name is 6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-propan-2-yl-2-pyridinyl]-4-methyl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+).

Molecular Properties

• Compound Name: 6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-propan-2-yl-2-pyridinyl]-4-methyl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)
• PubChem CID: 170930767
• Molecular Formula: C58H49IrN4O
• Molecular Weight: 1022.35 g/mol
• Exact Mass: 1022.43
• IUPAC Name: 6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-propan-2-yl-2-pyridinyl]-4-methyl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)
• SMILES: [2H]C([2H])(c1cc(C([2H])([2H])C([2H])([2H])c2cnc(-c3[c-]cccc3)cc2C)cc(C([2H])([2H])C([2H])([2H])c2cnc(-c3[c-]ccc4c3oc3c(C)c(C#N)ccc34)cc2C(C)C)c1)C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C.[Ir+3]
• InChI: InChI=1S/C58H49N4O.Ir/c1-37(2)53-32-56(52-18-12-17-50-51-26-25-46(33-59)40(5)57(51)63-58(50)52)62-36-49(53)24-21-43-30-41(19-22-47-34-60-54(27-38(47)3)44-13-8-6-9-14-44)29-42(31-43)20-23-48-35-61-55(28-39(48)4)45-15-10-7-11-16-45;/h6-13,15,17,25-32,34-37H,19-24H2,1-5H3;/q-3;+3/i19D2,20D2,21D2,22D2,23D2,24D2
• InChIKey: RMSYOTRHEMTLMD-LSHKGVOVSA-N
• XLogP: 13.45
• TPSA: 75.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1022.35
LogP ≤ 5	13.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-propan-2-yl-2-pyridinyl]-4-methyl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)?

The IUPAC name of 6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-propan-2-yl-2-pyridinyl]-4-methyl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) (CID 170930767) is 6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-propan-2-yl-2-pyridinyl]-4-methyl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+).

What is the SMILES notation for 6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-propan-2-yl-2-pyridinyl]-4-methyl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)?

The canonical SMILES for 6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-propan-2-yl-2-pyridinyl]-4-methyl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) is [2H]C([2H])(c1cc(C([2H])([2H])C([2H])([2H])c2cnc(-c3[c-]cccc3)cc2C)cc(C([2H])([2H])C([2H])([2H])c2cnc(-c3[c-]ccc4c3oc3c(C)c(C#N)ccc34)cc2C(C)C)c1)C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C.[Ir+3].

What is the InChIKey of 6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-propan-2-yl-2-pyridinyl]-4-methyl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)?

The InChIKey is RMSYOTRHEMTLMD-LSHKGVOVSA-N. The full InChI is InChI=1S/C58H49N4O.Ir/c1-37(2)53-32-56(52-18-12-17-50-51-26-25-46(33-59)40(5)57(51)63-58(50)52)62-36-49(53)24-21-43-30-41(19-22-47-34-60-54(27-38(47)3)44-13-8-6-9-14-44)29-42(31-43)20-23-48-35-61-55(28-39(48)4)45-15-10-7-11-16-45;/h6-13,15,17,25-32,34-37H,19-24H2,1-5H3;/q-3;+3/i19D2,20D2,21D2,22D2,23D2,24D2;.

What are the key properties of 6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-propan-2-yl-2-pyridinyl]-4-methyl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)?

6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-propan-2-yl-2-pyridinyl]-4-methyl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) has a molecular weight of 1022.35 g/mol, XLogP of 13.45, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-propan-2-yl-2-pyridinyl]-4-methyl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+) is sourced from PubChem (CID 170930767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).