2-(3H-dibenzofuran-3-id-4-yl)-4-[dideuterio(phenyl)methyl]pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium

C41H26IrN2O2-2 — CID 177279388

IUPAC2-(3H-dibenzofuran-3-id-4-yl)-4-[dideuterio(phenyl)methyl]pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium
SMILES[2H]C([2H])(c1ccccc1)c1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1ccccn1
InChIInChI=1S/C24H16NO.C17H10NO.Ir/c1-2-7-17(8-3-1)15-18-13-14-25-22(16-18)21-11-6-10-20-19-9-4-5-12-23(19)26-24(20)21;1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;/h1-10,12-14,16H,15H2;1-7,9-11H;/q2*-1;/i15D2;;
InChIKeyXSZHJAAUUBLBFN-ZWFFIOJKSA-N
MW772.90 g/mol
LogP10.48
Rot. Bonds4

About 2-(3H-dibenzofuran-3-id-4-yl)-4-[dideuterio(phenyl)methyl]pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium

2-(3H-dibenzofuran-3-id-4-yl)-4-[dideuterio(phenyl)methyl]pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium (PubChem CID 177279388) has the molecular formula C41H26IrN2O2-2 and a molecular weight of 772.90 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)-4-[dideuterio(phenyl)methyl]pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium.

Molecular Properties

Compound Name2-(3H-dibenzofuran-3-id-4-yl)-4-[dideuterio(phenyl)methyl]pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium
PubChem CID177279388
Molecular FormulaC41H26IrN2O2-2
Molecular Weight772.90 g/mol
Exact Mass773.18
IUPAC Name2-(3H-dibenzofuran-3-id-4-yl)-4-[dideuterio(phenyl)methyl]pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium
SMILES[2H]C([2H])(c1ccccc1)c1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1ccccn1
InChIInChI=1S/C24H16NO.C17H10NO.Ir/c1-2-7-17(8-3-1)15-18-13-14-25-22(16-18)21-11-6-10-20-19-9-4-5-12-23(19)26-24(20)21;1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;/h1-10,12-14,16H,15H2;1-7,9-11H;/q2*-1;/i15D2;;
InChIKeyXSZHJAAUUBLBFN-ZWFFIOJKSA-N
XLogP10.48
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.90
LogP ≤ 510.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-deuteriopropan-2-yl)-2-(3H-dibenzofuran-3-id-4-yl)pyridine;[6-[7-[dideuterio(phenyl)methyl]-3H-dibenzofuran-3-id-4-yl]-3-pyridinyl]-trimethylsilane;iridium
CID 162708272
2-(3H-dibenzofuran-3-id-4-yl)-4-[dideuterio(phenyl)methyl]pyridine;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 177279264
4-benzyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium
CID 162707680
2-(3H-dibenzofuran-3-id-4-yl)-4-(1-phenylethyl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium
CID 162710192
2-dibenzofuran-4-yl-4-[dideuterio(phenyl)methyl]pyridine
CID 162707858
2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine;iridium
CID 171576776
2-[8-[dideuterio(phenyl)methyl]-3H-dibenzofuran-3-id-4-yl]pyridine;[6-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium
CID 162709083
2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 156686685
tris(2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine);iridium(3+)
CID 171576778
4-benzyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 162708620
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[3-(1-phenylethyl)benzene-6-id-1-yl]pyridine
CID 162708197
2-(3H-dibenzofuran-3-id-4-yl)pyridine;diphenylphosphorylbenzene;iridium
CID 164702147

Frequently Asked Questions

What is the IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-4-[dideuterio(phenyl)methyl]pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium?
The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-4-[dideuterio(phenyl)methyl]pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium (CID 177279388) is 2-(3H-dibenzofuran-3-id-4-yl)-4-[dideuterio(phenyl)methyl]pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium.
What is the SMILES notation for 2-(3H-dibenzofuran-3-id-4-yl)-4-[dideuterio(phenyl)methyl]pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium?
The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)-4-[dideuterio(phenyl)methyl]pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium is [2H]C([2H])(c1ccccc1)c1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1ccccn1.
What is the InChIKey of 2-(3H-dibenzofuran-3-id-4-yl)-4-[dideuterio(phenyl)methyl]pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium?
The InChIKey is XSZHJAAUUBLBFN-ZWFFIOJKSA-N. The full InChI is InChI=1S/C24H16NO.C17H10NO.Ir/c1-2-7-17(8-3-1)15-18-13-14-25-22(16-18)21-11-6-10-20-19-9-4-5-12-23(19)26-24(20)21;1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;/h1-10,12-14,16H,15H2;1-7,9-11H;/q2*-1;/i15D2;;.
What are the key properties of 2-(3H-dibenzofuran-3-id-4-yl)-4-[dideuterio(phenyl)methyl]pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium?
2-(3H-dibenzofuran-3-id-4-yl)-4-[dideuterio(phenyl)methyl]pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium has a molecular weight of 772.90 g/mol, XLogP of 10.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-dibenzofuran-3-id-4-yl)-4-[dideuterio(phenyl)methyl]pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium is sourced from PubChem (CID 177279388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).