4-[dideuterio(phenyl)methyl]-2-(8-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;2-phenylpyridine

C41H28IrN2O-2 — CID 162707434

IUPAC4-[dideuterio(phenyl)methyl]-2-(8-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;2-phenylpyridine
SMILES[2H]C([2H])(c1ccccc1)c1ccnc(-c2[c-]cc3oc4ccc(-c5ccccc5)cc4c3c2)c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C30H20NO.C11H8N.Ir/c1-3-7-21(8-4-1)17-22-15-16-31-28(18-22)25-12-14-30-27(20-25)26-19-24(11-13-29(26)32-30)23-9-5-2-6-10-23;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-11,13-16,18-20H,17H2;1-6,8-9H;/q2*-1;/i17D2;;
InChIKeyVNZXUMOWDONVPC-MXXAFVANSA-N
MW758.92 g/mol
LogP10.25
Rot. Bonds5

About 4-[dideuterio(phenyl)methyl]-2-(8-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;2-phenylpyridine

4-[dideuterio(phenyl)methyl]-2-(8-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;2-phenylpyridine (PubChem CID 162707434) has the molecular formula C41H28IrN2O-2 and a molecular weight of 758.92 g/mol. Its IUPAC name is 4-[dideuterio(phenyl)methyl]-2-(8-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;2-phenylpyridine.

Molecular Properties

Compound Name4-[dideuterio(phenyl)methyl]-2-(8-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;2-phenylpyridine
PubChem CID162707434
Molecular FormulaC41H28IrN2O-2
Molecular Weight758.92 g/mol
Exact Mass759.20
IUPAC Name4-[dideuterio(phenyl)methyl]-2-(8-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;2-phenylpyridine
SMILES[2H]C([2H])(c1ccccc1)c1ccnc(-c2[c-]cc3oc4ccc(-c5ccccc5)cc4c3c2)c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C30H20NO.C11H8N.Ir/c1-3-7-21(8-4-1)17-22-15-16-31-28(18-22)25-12-14-30-27(20-25)26-19-24(11-13-29(26)32-30)23-9-5-2-6-10-23;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-11,13-16,18-20H,17H2;1-6,8-9H;/q2*-1;/i17D2;;
InChIKeyVNZXUMOWDONVPC-MXXAFVANSA-N
XLogP10.25
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.92
LogP ≤ 510.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-2-(8-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;2-phenylpyridine
CID 162707908
4-[cyclopentyl(dideuterio)methyl]-2-(8-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;2-phenyl-4-(2-phenylpropan-2-yl)pyridine
CID 162710449
4-(2,2-dimethylpropyl)-2-(8-phenyl-2H-dibenzofuran-2-id-3-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 166574783
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-phenylbenzene-6-id-1-yl)pyridine;4-[dideuterio(phenyl)methyl]-2-phenylpyridine;iridium
CID 162709631
(4-benzyl-6-phenyl-3-pyridinyl)-trimethylsilane;4-(cyclopentylmethyl)-2-(8-phenyl-2H-dibenzofuran-2-id-3-yl)pyridine;iridium
CID 166577988
2-(3H-dibenzofuran-3-id-2-yl)pyridine;iridium;4-methyl-5-phenyl-2-phenylpyridine
CID 59500159
4-[dideuterio(phenyl)methyl]-2-phenylpyridine;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-4-propan-2-yl-3-pyridinyl]silane
CID 177279270
iridium(3+);2-phenyl-5-[3-[3-[2-[2-[3-[2-[3-(7-pyridin-2-yl-8H-dibenzofuran-8-id-2-yl)phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]phenyl]phenyl]pyridine
CID 162697644
4-(2-deuteriopropan-2-yl)-2-(8-phenyl-2H-dibenzofuran-2-id-3-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166578701
5-[dideuterio(phenyl)methyl]-2-phenylpyridine;iridium;2-phenylpyridine
CID 162709590
2-(3H-dibenzofuran-3-id-2-yl)-4-(1-phenylethyl)pyridine;iridium;2-phenylpyridine
CID 162707348
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(8-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166578223

Frequently Asked Questions

What is the IUPAC name of 4-[dideuterio(phenyl)methyl]-2-(8-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;2-phenylpyridine?
The IUPAC name of 4-[dideuterio(phenyl)methyl]-2-(8-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;2-phenylpyridine (CID 162707434) is 4-[dideuterio(phenyl)methyl]-2-(8-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;2-phenylpyridine.
What is the SMILES notation for 4-[dideuterio(phenyl)methyl]-2-(8-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;2-phenylpyridine?
The canonical SMILES for 4-[dideuterio(phenyl)methyl]-2-(8-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;2-phenylpyridine is [2H]C([2H])(c1ccccc1)c1ccnc(-c2[c-]cc3oc4ccc(-c5ccccc5)cc4c3c2)c1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 4-[dideuterio(phenyl)methyl]-2-(8-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;2-phenylpyridine?
The InChIKey is VNZXUMOWDONVPC-MXXAFVANSA-N. The full InChI is InChI=1S/C30H20NO.C11H8N.Ir/c1-3-7-21(8-4-1)17-22-15-16-31-28(18-22)25-12-14-30-27(20-25)26-19-24(11-13-29(26)32-30)23-9-5-2-6-10-23;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-11,13-16,18-20H,17H2;1-6,8-9H;/q2*-1;/i17D2;;.
What are the key properties of 4-[dideuterio(phenyl)methyl]-2-(8-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;2-phenylpyridine?
4-[dideuterio(phenyl)methyl]-2-(8-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;2-phenylpyridine has a molecular weight of 758.92 g/mol, XLogP of 10.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dideuterio(phenyl)methyl]-2-(8-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;2-phenylpyridine is sourced from PubChem (CID 162707434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).