iridium;3-[6-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-[1]benzothiolo[2,3-c]pyridine;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine

C54H36IrN2OS-2 — CID 162500381

About iridium;3-[6-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-[1]benzothiolo[2,3-c]pyridine;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine

iridium;3-[6-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-[1]benzothiolo[2,3-c]pyridine;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine (PubChem CID 162500381) has the molecular formula C54H36IrN2OS-2 and a molecular weight of 959.22 g/mol. Its IUPAC name is iridium;3-[6-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-[1]benzothiolo[2,3-c]pyridine;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine.

Molecular Properties

• Compound Name: iridium;3-[6-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-[1]benzothiolo[2,3-c]pyridine;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine
• PubChem CID: 162500381
• Molecular Formula: C54H36IrN2OS-2
• Molecular Weight: 959.22 g/mol
• Exact Mass: 959.26
• IUPAC Name: iridium;3-[6-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-[1]benzothiolo[2,3-c]pyridine;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine
• SMILES: [2H]C([2H])([2H])c1ccc(-c2[c-]cc(C([2H])([2H])[2H])c(-c3ccccc3)c2)nc1.[Ir].[c-]1ccc2c(oc3c(-c4ccc(-c5ccccc5)cc4)cccc32)c1-c1cc2c(cn1)sc1ccccc12
• InChI: InChI=1S/C35H20NOS.C19H16N.Ir/c1-2-8-22(9-3-1)23-16-18-24(19-17-23)25-11-6-12-27-28-13-7-14-29(35(28)37-34(25)27)31-20-30-26-10-4-5-15-32(26)38-33(30)21-36-31;1-14-8-11-19(20-13-14)17-10-9-15(2)18(12-17)16-6-4-3-5-7-16;/h1-13,15-21H;3-9,11-13H,1-2H3;/q2*-1;/i;1D3,2D3
• InChIKey: HOTPINFGZYZADD-RUHQGNAASA-N
• XLogP: 14.98
• TPSA: 38.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.22
LogP ≤ 5	14.98
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 iridium;3-[6-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-[1]benzothiolo[2,3-c]pyridine;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine?

The IUPAC name of iridium;3-[6-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-[1]benzothiolo[2,3-c]pyridine;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine (CID 162500381) is iridium;3-[6-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-[1]benzothiolo[2,3-c]pyridine;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine.

What is the SMILES notation for iridium;3-[6-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-[1]benzothiolo[2,3-c]pyridine;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine?

The canonical SMILES for iridium;3-[6-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-[1]benzothiolo[2,3-c]pyridine;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine is [2H]C([2H])([2H])c1ccc(-c2[c-]cc(C([2H])([2H])[2H])c(-c3ccccc3)c2)nc1.[Ir].[c-]1ccc2c(oc3c(-c4ccc(-c5ccccc5)cc4)cccc32)c1-c1cc2c(cn1)sc1ccccc12.

What is the InChIKey of iridium;3-[6-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-[1]benzothiolo[2,3-c]pyridine;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine?

The InChIKey is HOTPINFGZYZADD-RUHQGNAASA-N. The full InChI is InChI=1S/C35H20NOS.C19H16N.Ir/c1-2-8-22(9-3-1)23-16-18-24(19-17-23)25-11-6-12-27-28-13-7-14-29(35(28)37-34(25)27)31-20-30-26-10-4-5-15-32(26)38-33(30)21-36-31;1-14-8-11-19(20-13-14)17-10-9-15(2)18(12-17)16-6-4-3-5-7-16;/h1-13,15-21H;3-9,11-13H,1-2H3;/q2*-1;/i;1D3,2D3;.

What are the key properties of iridium;3-[6-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-[1]benzothiolo[2,3-c]pyridine;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine?

iridium;3-[6-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-[1]benzothiolo[2,3-c]pyridine;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine has a molecular weight of 959.22 g/mol, XLogP of 14.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;3-[6-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-[1]benzothiolo[2,3-c]pyridine;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 162500381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).