5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;2-(5-phenyl-9H-naphtho[2,1-b][1]benzofuran-9-id-8-yl)-4,5-bis(trideuteriomethyl)pyridine

C45H38IrN2O-2 — CID 171051737

IUPAC5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;2-(5-phenyl-9H-naphtho[2,1-b][1]benzofuran-9-id-8-yl)-4,5-bis(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc(-c4ccccc4)c4ccccc4c23)cc1C([2H])([2H])[2H].[2H]C([2H])(c1ccc(-c2[c-]cccc2)nc1)C(C)(C)C.[Ir]
InChIInChI=1S/C29H20NO.C16H18N.Ir/c1-18-15-26(30-17-19(18)2)23-13-8-14-24-28-22-12-7-6-11-21(22)25(16-27(28)31-29(23)24)20-9-4-3-5-10-20;1-16(2,3)11-13-9-10-15(17-12-13)14-7-5-4-6-8-14;/h3-12,14-17H,1-2H3;4-7,9-10,12H,11H2,1-3H3;/q2*-1;/i1D3,2D3;11D2;
InChIKeyPOVMWNDMIMOHIY-WVGKVSBUSA-N
MW823.08 g/mol
LogP12.02
Rot. Bonds6

About 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;2-(5-phenyl-9H-naphtho[2,1-b][1]benzofuran-9-id-8-yl)-4,5-bis(trideuteriomethyl)pyridine

5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;2-(5-phenyl-9H-naphtho[2,1-b][1]benzofuran-9-id-8-yl)-4,5-bis(trideuteriomethyl)pyridine (PubChem CID 171051737) has the molecular formula C45H38IrN2O-2 and a molecular weight of 823.08 g/mol. Its IUPAC name is 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;2-(5-phenyl-9H-naphtho[2,1-b][1]benzofuran-9-id-8-yl)-4,5-bis(trideuteriomethyl)pyridine.

Molecular Properties

Compound Name5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;2-(5-phenyl-9H-naphtho[2,1-b][1]benzofuran-9-id-8-yl)-4,5-bis(trideuteriomethyl)pyridine
PubChem CID171051737
Molecular FormulaC45H38IrN2O-2
Molecular Weight823.08 g/mol
Exact Mass823.31
IUPAC Name5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;2-(5-phenyl-9H-naphtho[2,1-b][1]benzofuran-9-id-8-yl)-4,5-bis(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc(-c4ccccc4)c4ccccc4c23)cc1C([2H])([2H])[2H].[2H]C([2H])(c1ccc(-c2[c-]cccc2)nc1)C(C)(C)C.[Ir]
InChIInChI=1S/C29H20NO.C16H18N.Ir/c1-18-15-26(30-17-19(18)2)23-13-8-14-24-28-22-12-7-6-11-21(22)25(16-27(28)31-29(23)24)20-9-4-3-5-10-20;1-16(2,3)11-13-9-10-15(17-12-13)14-7-5-4-6-8-14;/h3-12,14-17H,1-2H3;4-7,9-10,12H,11H2,1-3H3;/q2*-1;/i1D3,2D3;11D2;
InChIKeyPOVMWNDMIMOHIY-WVGKVSBUSA-N
XLogP12.02
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.08
LogP ≤ 512.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;2-(5-phenyl-9H-naphtho[2,1-b][1]benzofuran-9-id-8-yl)-4,5-bis(trideuteriomethyl)pyridine with MolForge

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Related Compounds

CID 160588668
CID 160588668
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 177109120
2-(3H-dibenzofuran-3-id-4-yl)-4-phenyl-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
CID 156621826
CID 159253476
CID 159253476
2-[2-(1,1-dideuterio-2,2-dimethylpropyl)-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl]-4-(dideuteriomethyl)-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
CID 162454574
6-[4-[2-deuterio-4-(2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-3-phenyl-7H-dibenzofuran-7-ide-4-carbonitrile;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium
CID 169301606
2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 171730805
5-benzyl-2-phenylpyridine;2-(3H-dibenzofuran-3-id-4-yl)-5-methyl-4-phenylpyridine;iridium
CID 162707093
4-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,5-bis(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-[7-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
CID 162452702
iridium;2-(2-methyl-8H-[1]benzothiolo[5,4-b][1]benzofuran-8-id-7-yl)-4,5-bis(trideuteriomethyl)pyridine;5-methyl-2-phenylpyridine
CID 168829214
CID 159547235
CID 159547235
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-[8-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium
CID 162452786

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;2-(5-phenyl-9H-naphtho[2,1-b][1]benzofuran-9-id-8-yl)-4,5-bis(trideuteriomethyl)pyridine?
The IUPAC name of 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;2-(5-phenyl-9H-naphtho[2,1-b][1]benzofuran-9-id-8-yl)-4,5-bis(trideuteriomethyl)pyridine (CID 171051737) is 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;2-(5-phenyl-9H-naphtho[2,1-b][1]benzofuran-9-id-8-yl)-4,5-bis(trideuteriomethyl)pyridine.
What is the SMILES notation for 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;2-(5-phenyl-9H-naphtho[2,1-b][1]benzofuran-9-id-8-yl)-4,5-bis(trideuteriomethyl)pyridine?
The canonical SMILES for 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;2-(5-phenyl-9H-naphtho[2,1-b][1]benzofuran-9-id-8-yl)-4,5-bis(trideuteriomethyl)pyridine is [2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc(-c4ccccc4)c4ccccc4c23)cc1C([2H])([2H])[2H].[2H]C([2H])(c1ccc(-c2[c-]cccc2)nc1)C(C)(C)C.[Ir].
What is the InChIKey of 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;2-(5-phenyl-9H-naphtho[2,1-b][1]benzofuran-9-id-8-yl)-4,5-bis(trideuteriomethyl)pyridine?
The InChIKey is POVMWNDMIMOHIY-WVGKVSBUSA-N. The full InChI is InChI=1S/C29H20NO.C16H18N.Ir/c1-18-15-26(30-17-19(18)2)23-13-8-14-24-28-22-12-7-6-11-21(22)25(16-27(28)31-29(23)24)20-9-4-3-5-10-20;1-16(2,3)11-13-9-10-15(17-12-13)14-7-5-4-6-8-14;/h3-12,14-17H,1-2H3;4-7,9-10,12H,11H2,1-3H3;/q2*-1;/i1D3,2D3;11D2;.
What are the key properties of 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;2-(5-phenyl-9H-naphtho[2,1-b][1]benzofuran-9-id-8-yl)-4,5-bis(trideuteriomethyl)pyridine?
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;2-(5-phenyl-9H-naphtho[2,1-b][1]benzofuran-9-id-8-yl)-4,5-bis(trideuteriomethyl)pyridine has a molecular weight of 823.08 g/mol, XLogP of 12.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;2-(5-phenyl-9H-naphtho[2,1-b][1]benzofuran-9-id-8-yl)-4,5-bis(trideuteriomethyl)pyridine is sourced from PubChem (CID 171051737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).