iridium;5-methyl-2-phenylpyridine;4-[3-(4-phenylphenyl)phenyl]-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile

C48H31IrN3O-2 — CID 165386049

About iridium;5-methyl-2-phenylpyridine;4-[3-(4-phenylphenyl)phenyl]-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile

iridium;5-methyl-2-phenylpyridine;4-[3-(4-phenylphenyl)phenyl]-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile (PubChem CID 165386049) has the molecular formula C48H31IrN3O-2 and a molecular weight of 858.01 g/mol. Its IUPAC name is iridium;5-methyl-2-phenylpyridine;4-[3-(4-phenylphenyl)phenyl]-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile.

Molecular Properties

• Compound Name: iridium;5-methyl-2-phenylpyridine;4-[3-(4-phenylphenyl)phenyl]-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile
• PubChem CID: 165386049
• Molecular Formula: C48H31IrN3O-2
• Molecular Weight: 858.01 g/mol
• Exact Mass: 858.21
• IUPAC Name: iridium;5-methyl-2-phenylpyridine;4-[3-(4-phenylphenyl)phenyl]-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile
• SMILES: Cc1ccc(-c2[c-]cccc2)nc1.N#Cc1ccc2c(oc3c(-c4ccccn4)[c-]ccc32)c1-c1cccc(-c2ccc(-c3ccccc3)cc2)c1.[Ir]
• InChI: InChI=1S/C36H21N2O.C12H10N.Ir/c37-23-29-19-20-31-30-12-7-13-32(33-14-4-5-21-38-33)35(30)39-36(31)34(29)28-11-6-10-27(22-28)26-17-15-25(16-18-26)24-8-2-1-3-9-24;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h1-12,14-22H;2-5,7-9H,1H3;/q2*-1
• InChIKey: RZAAIOGKFXHYTN-UHFFFAOYSA-N
• XLogP: 12.18
• TPSA: 62.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.01
LogP ≤ 5	12.18
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;5-methyl-2-phenylpyridine;4-[3-(4-phenylphenyl)phenyl]-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile?

The IUPAC name of iridium;5-methyl-2-phenylpyridine;4-[3-(4-phenylphenyl)phenyl]-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile (CID 165386049) is iridium;5-methyl-2-phenylpyridine;4-[3-(4-phenylphenyl)phenyl]-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile.

What is the SMILES notation for iridium;5-methyl-2-phenylpyridine;4-[3-(4-phenylphenyl)phenyl]-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile?

The canonical SMILES for iridium;5-methyl-2-phenylpyridine;4-[3-(4-phenylphenyl)phenyl]-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile is Cc1ccc(-c2[c-]cccc2)nc1.N#Cc1ccc2c(oc3c(-c4ccccn4)[c-]ccc32)c1-c1cccc(-c2ccc(-c3ccccc3)cc2)c1.[Ir].

What is the InChIKey of iridium;5-methyl-2-phenylpyridine;4-[3-(4-phenylphenyl)phenyl]-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile?

The InChIKey is RZAAIOGKFXHYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21N2O.C12H10N.Ir/c37-23-29-19-20-31-30-12-7-13-32(33-14-4-5-21-38-33)35(30)39-36(31)34(29)28-11-6-10-27(22-28)26-17-15-25(16-18-26)24-8-2-1-3-9-24;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h1-12,14-22H;2-5,7-9H,1H3;/q2*-1;.

What are the key properties of iridium;5-methyl-2-phenylpyridine;4-[3-(4-phenylphenyl)phenyl]-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile?

iridium;5-methyl-2-phenylpyridine;4-[3-(4-phenylphenyl)phenyl]-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile has a molecular weight of 858.01 g/mol, XLogP of 12.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;5-methyl-2-phenylpyridine;4-[3-(4-phenylphenyl)phenyl]-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile is sourced from PubChem (CID 165386049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).