4-(1,1-dideuterio-2-methylpropyl)-2-(3H-phenanthren-3-id-2-yl)pyridine;iridium;2-phenylpyridine

C34H28IrN2-2 — CID 164792157

IUPAC4-(1,1-dideuterio-2-methylpropyl)-2-(3H-phenanthren-3-id-2-yl)pyridine;iridium;2-phenylpyridine
SMILES[2H]C([2H])(c1ccnc(-c2[c-]cc3c(ccc4ccccc43)c2)c1)C(C)C.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C23H20N.C11H8N.Ir/c1-16(2)13-17-11-12-24-23(14-17)20-9-10-22-19(15-20)8-7-18-5-3-4-6-21(18)22;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-8,10-12,14-16H,13H2,1-2H3;1-6,8-9H;/q2*-1;/i13D2;;
InChIKeyZMLXYLIYSRIFFH-DKGKLUEFSA-N
MW658.84 g/mol
LogP8.60
Rot. Bonds4

About 4-(1,1-dideuterio-2-methylpropyl)-2-(3H-phenanthren-3-id-2-yl)pyridine;iridium;2-phenylpyridine

4-(1,1-dideuterio-2-methylpropyl)-2-(3H-phenanthren-3-id-2-yl)pyridine;iridium;2-phenylpyridine (PubChem CID 164792157) has the molecular formula C34H28IrN2-2 and a molecular weight of 658.84 g/mol. Its IUPAC name is 4-(1,1-dideuterio-2-methylpropyl)-2-(3H-phenanthren-3-id-2-yl)pyridine;iridium;2-phenylpyridine.

Molecular Properties

Compound Name4-(1,1-dideuterio-2-methylpropyl)-2-(3H-phenanthren-3-id-2-yl)pyridine;iridium;2-phenylpyridine
PubChem CID164792157
Molecular FormulaC34H28IrN2-2
Molecular Weight658.84 g/mol
Exact Mass659.20
IUPAC Name4-(1,1-dideuterio-2-methylpropyl)-2-(3H-phenanthren-3-id-2-yl)pyridine;iridium;2-phenylpyridine
SMILES[2H]C([2H])(c1ccnc(-c2[c-]cc3c(ccc4ccccc43)c2)c1)C(C)C.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C23H20N.C11H8N.Ir/c1-16(2)13-17-11-12-24-23(14-17)20-9-10-22-19(15-20)8-7-18-5-3-4-6-21(18)22;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-8,10-12,14-16H,13H2,1-2H3;1-6,8-9H;/q2*-1;/i13D2;;
InChIKeyZMLXYLIYSRIFFH-DKGKLUEFSA-N
XLogP8.60
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.84
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-(1,1-dideuterio-2-methylpropyl)-2-(3H-phenanthren-3-id-2-yl)pyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 164792237
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;iridium;2-phenylpyridine
CID 172506649
4-ethyl-2-(4-ethyl-2-pyridinyl)pyridine;iridium;bis(2-phenylpyridine)
CID 172511088
iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenylbenzo[f]isoquinoline
CID 59470354
tetrakis(4-(1,1-dideuterio-2-methylpropyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine);tetrakis(iridium);2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-4,5-bis(trideuteriomethyl)pyridine;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 161144597
iridium;2-(3H-phenanthren-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine
CID 164790859
iridium(3+);9-(2-methylpropyl)-2-(4-methyl-2-pyridinyl)-3H-carbazol-3-ide;bis(2-phenylpyridine)
CID 59500188
2-[9,10-bis(trideuteriomethyl)-3H-phenanthren-3-id-2-yl]-4-(2-deuteriopropan-2-yl)pyridine;iridium;2-phenylpyridine
CID 164792174
iridium(3+);9-(2-methylpropyl)-3-pyridin-2-yl-2H-carbazol-2-ide;bis(2-phenylpyridine)
CID 59500152
iridium;2-(9-methyl-10-propan-2-yl-3H-phenanthren-3-id-2-yl)-4-propan-2-ylpyridine;2-phenylpyridine
CID 164792210
1-(9,10-diphenyl-3H-anthracen-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
CID 176775848
4-[dideuterio(phenyl)methyl]-2-(8-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;2-phenylpyridine
CID 162707434

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dideuterio-2-methylpropyl)-2-(3H-phenanthren-3-id-2-yl)pyridine;iridium;2-phenylpyridine?
The IUPAC name of 4-(1,1-dideuterio-2-methylpropyl)-2-(3H-phenanthren-3-id-2-yl)pyridine;iridium;2-phenylpyridine (CID 164792157) is 4-(1,1-dideuterio-2-methylpropyl)-2-(3H-phenanthren-3-id-2-yl)pyridine;iridium;2-phenylpyridine.
What is the SMILES notation for 4-(1,1-dideuterio-2-methylpropyl)-2-(3H-phenanthren-3-id-2-yl)pyridine;iridium;2-phenylpyridine?
The canonical SMILES for 4-(1,1-dideuterio-2-methylpropyl)-2-(3H-phenanthren-3-id-2-yl)pyridine;iridium;2-phenylpyridine is [2H]C([2H])(c1ccnc(-c2[c-]cc3c(ccc4ccccc43)c2)c1)C(C)C.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 4-(1,1-dideuterio-2-methylpropyl)-2-(3H-phenanthren-3-id-2-yl)pyridine;iridium;2-phenylpyridine?
The InChIKey is ZMLXYLIYSRIFFH-DKGKLUEFSA-N. The full InChI is InChI=1S/C23H20N.C11H8N.Ir/c1-16(2)13-17-11-12-24-23(14-17)20-9-10-22-19(15-20)8-7-18-5-3-4-6-21(18)22;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-8,10-12,14-16H,13H2,1-2H3;1-6,8-9H;/q2*-1;/i13D2;;.
What are the key properties of 4-(1,1-dideuterio-2-methylpropyl)-2-(3H-phenanthren-3-id-2-yl)pyridine;iridium;2-phenylpyridine?
4-(1,1-dideuterio-2-methylpropyl)-2-(3H-phenanthren-3-id-2-yl)pyridine;iridium;2-phenylpyridine has a molecular weight of 658.84 g/mol, XLogP of 8.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dideuterio-2-methylpropyl)-2-(3H-phenanthren-3-id-2-yl)pyridine;iridium;2-phenylpyridine is sourced from PubChem (CID 164792157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).