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

C43H36IrN2O-2 — CID 177109120

IUPAC5-(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
SMILES[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c3ccc3c4ccccc4ccc32)cc1C([2H])([2H])[2H].[2H]C([2H])(c1ccc(-c2[c-]cccc2)nc1)C(C)(C)C.[Ir]
InChIInChI=1S/C27H18NO.C16H18N.Ir/c1-16-14-25(28-15-17(16)2)24-9-5-8-21-23-13-12-20-19-7-4-3-6-18(19)10-11-22(20)26(23)29-27(21)24;1-16(2,3)11-13-9-10-15(17-12-13)14-7-5-4-6-8-14;/h3-8,10-15H,1-2H3;4-7,9-10,12H,11H2,1-3H3;/q2*-1;/i1D3,2D3;11D2;
InChIKeyZVTFZAXBMSTSLA-WVGKVSBUSA-N
MW797.04 g/mol
LogP11.51
Rot. Bonds5

About 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

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 (PubChem CID 177109120) has the molecular formula C43H36IrN2O-2 and a molecular weight of 797.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID177109120
Molecular FormulaC43H36IrN2O-2
Molecular Weight797.04 g/mol
Exact Mass797.30
IUPAC Name5-(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
SMILES[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c3ccc3c4ccccc4ccc32)cc1C([2H])([2H])[2H].[2H]C([2H])(c1ccc(-c2[c-]cccc2)nc1)C(C)(C)C.[Ir]
InChIInChI=1S/C27H18NO.C16H18N.Ir/c1-16-14-25(28-15-17(16)2)24-9-5-8-21-23-13-12-20-19-7-4-3-6-18(19)10-11-22(20)26(23)29-27(21)24;1-16(2,3)11-13-9-10-15(17-12-13)14-7-5-4-6-8-14;/h3-8,10-15H,1-2H3;4-7,9-10,12H,11H2,1-3H3;/q2*-1;/i1D3,2D3;11D2;
InChIKeyZVTFZAXBMSTSLA-WVGKVSBUSA-N
XLogP11.51
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.04
LogP ≤ 511.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

CID 160588668
CID 160588668
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
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 162454581
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
CID 159547235
CID 159547235
8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine
CID 169281762
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine
CID 162452873
CID 153490160
CID 153490160
2,4-ditert-butyl-6-[3,5-dimethyl-4-[5-methyl-2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]phenyl]-1,3,5-triazine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
CID 166496426
CID 159253476
CID 159253476
tris(4-[4-(3-deuteriopentan-3-yl)-2-(trideuteriomethyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine);5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;tris(iridium);4-methyl-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 159079997
10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-3-(trideuteriomethyl)-9H-[1]benzofuro[3,2-h]quinolin-9-ide;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
CID 172522931

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c3ccc3c4ccccc4ccc32)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-(9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)-4,5-bis(trideuteriomethyl)pyridine?
The InChIKey is ZVTFZAXBMSTSLA-WVGKVSBUSA-N. The full InChI is InChI=1S/C27H18NO.C16H18N.Ir/c1-16-14-25(28-15-17(16)2)24-9-5-8-21-23-13-12-20-19-7-4-3-6-18(19)10-11-22(20)26(23)29-27(21)24;1-16(2,3)11-13-9-10-15(17-12-13)14-7-5-4-6-8-14;/h3-8,10-15H,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-(9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)-4,5-bis(trideuteriomethyl)pyridine?
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 has a molecular weight of 797.04 g/mol, XLogP of 11.51, 5 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-(9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)-4,5-bis(trideuteriomethyl)pyridine is sourced from PubChem (CID 177109120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).