4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;9-methyl-2-[2-(trideuteriomethyl)-5-[5-(trideuteriomethyl)-2-pyridinyl]benzene-4-id-1-yl]carbazole

C48H43IrN3-2 — CID 166503093

IUPAC4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;9-methyl-2-[2-(trideuteriomethyl)-5-[5-(trideuteriomethyl)-2-pyridinyl]benzene-4-id-1-yl]carbazole
SMILES[2H]C([2H])([2H])c1ccc(-c2[c-]cc(C([2H])([2H])[2H])c(-c3ccc4c5ccccc5n(C)c4c3)c2)nc1.[2H]C([2H])(c1ccc(-c2ccnc(-c3[c-]cccc3)c2)cc1)C(C)(C)C.[Ir]
InChIInChI=1S/C26H21N2.C22H22N.Ir/c1-17-8-13-24(27-16-17)20-10-9-18(2)23(14-20)19-11-12-22-21-6-4-5-7-25(21)28(3)26(22)15-19;1-22(2,3)16-17-9-11-18(12-10-17)20-13-14-23-21(15-20)19-7-5-4-6-8-19;/h4-9,11-16H,1-3H3;4-7,9-15H,16H2,1-3H3;/q2*-1;/i1D3,2D3;16D2;
InChIKeyRGAKWKVQISZKDC-NUKLGPNISA-N
MW862.16 g/mol
LogP12.28
Rot. Bonds7

About 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;9-methyl-2-[2-(trideuteriomethyl)-5-[5-(trideuteriomethyl)-2-pyridinyl]benzene-4-id-1-yl]carbazole

4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;9-methyl-2-[2-(trideuteriomethyl)-5-[5-(trideuteriomethyl)-2-pyridinyl]benzene-4-id-1-yl]carbazole (PubChem CID 166503093) has the molecular formula C48H43IrN3-2 and a molecular weight of 862.16 g/mol. Its IUPAC name is 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;9-methyl-2-[2-(trideuteriomethyl)-5-[5-(trideuteriomethyl)-2-pyridinyl]benzene-4-id-1-yl]carbazole.

Molecular Properties

Compound Name4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;9-methyl-2-[2-(trideuteriomethyl)-5-[5-(trideuteriomethyl)-2-pyridinyl]benzene-4-id-1-yl]carbazole
PubChem CID166503093
Molecular FormulaC48H43IrN3-2
Molecular Weight862.16 g/mol
Exact Mass862.36
IUPAC Name4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;9-methyl-2-[2-(trideuteriomethyl)-5-[5-(trideuteriomethyl)-2-pyridinyl]benzene-4-id-1-yl]carbazole
SMILES[2H]C([2H])([2H])c1ccc(-c2[c-]cc(C([2H])([2H])[2H])c(-c3ccc4c5ccccc5n(C)c4c3)c2)nc1.[2H]C([2H])(c1ccc(-c2ccnc(-c3[c-]cccc3)c2)cc1)C(C)(C)C.[Ir]
InChIInChI=1S/C26H21N2.C22H22N.Ir/c1-17-8-13-24(27-16-17)20-10-9-18(2)23(14-20)19-11-12-22-21-6-4-5-7-25(21)28(3)26(22)15-19;1-22(2,3)16-17-9-11-18(12-10-17)20-13-14-23-21(15-20)19-7-5-4-6-8-19;/h4-9,11-16H,1-3H3;4-7,9-15H,16H2,1-3H3;/q2*-1;/i1D3,2D3;16D2;
InChIKeyRGAKWKVQISZKDC-NUKLGPNISA-N
XLogP12.28
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.16
LogP ≤ 512.28
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-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;2-[3-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium
CID 166502922
4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;2-[2-methanidyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine
CID 166503156
4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine
CID 166503227
6-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-pyridinyl]-7H-dibenzofuran-7-ide-4-carbonitrile;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine
CID 166503332
4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(3H-naphtho[2,3-b][1]benzofuran-3-id-2-yl)pyridine;5-(dideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
CID 166043925
4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;2-(trideuteriomethyl)-10-[5-(trideuteriomethyl)-2-pyridinyl]-9H-[1]benzofuro[3,2-h]quinolin-9-ide
CID 172522995
4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;3-(trideuteriomethyl)-10-[5-(trideuteriomethyl)-2-pyridinyl]-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide
CID 172522504
2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]pyridine;iridium;5-(trideuteriomethyl)-2-[3-[2-(trideuteriomethyl)phenyl]benzene-6-id-1-yl]pyridine
CID 166502931
4-[4-(2-deuterio-2-bicyclo[2.2.2]octanyl)phenyl]-2-phenylpyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine
CID 166503401
4-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-pyridinyl]-7-phenyl-3H-[1]benzofuro[2,3-b]carbazol-3-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 166044015
CID 166043896
CID 166043896
CID 163858726
CID 163858726

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;9-methyl-2-[2-(trideuteriomethyl)-5-[5-(trideuteriomethyl)-2-pyridinyl]benzene-4-id-1-yl]carbazole?
The IUPAC name of 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;9-methyl-2-[2-(trideuteriomethyl)-5-[5-(trideuteriomethyl)-2-pyridinyl]benzene-4-id-1-yl]carbazole (CID 166503093) is 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;9-methyl-2-[2-(trideuteriomethyl)-5-[5-(trideuteriomethyl)-2-pyridinyl]benzene-4-id-1-yl]carbazole.
What is the SMILES notation for 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;9-methyl-2-[2-(trideuteriomethyl)-5-[5-(trideuteriomethyl)-2-pyridinyl]benzene-4-id-1-yl]carbazole?
The canonical SMILES for 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;9-methyl-2-[2-(trideuteriomethyl)-5-[5-(trideuteriomethyl)-2-pyridinyl]benzene-4-id-1-yl]carbazole is [2H]C([2H])([2H])c1ccc(-c2[c-]cc(C([2H])([2H])[2H])c(-c3ccc4c5ccccc5n(C)c4c3)c2)nc1.[2H]C([2H])(c1ccc(-c2ccnc(-c3[c-]cccc3)c2)cc1)C(C)(C)C.[Ir].
What is the InChIKey of 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;9-methyl-2-[2-(trideuteriomethyl)-5-[5-(trideuteriomethyl)-2-pyridinyl]benzene-4-id-1-yl]carbazole?
The InChIKey is RGAKWKVQISZKDC-NUKLGPNISA-N. The full InChI is InChI=1S/C26H21N2.C22H22N.Ir/c1-17-8-13-24(27-16-17)20-10-9-18(2)23(14-20)19-11-12-22-21-6-4-5-7-25(21)28(3)26(22)15-19;1-22(2,3)16-17-9-11-18(12-10-17)20-13-14-23-21(15-20)19-7-5-4-6-8-19;/h4-9,11-16H,1-3H3;4-7,9-15H,16H2,1-3H3;/q2*-1;/i1D3,2D3;16D2;.
What are the key properties of 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;9-methyl-2-[2-(trideuteriomethyl)-5-[5-(trideuteriomethyl)-2-pyridinyl]benzene-4-id-1-yl]carbazole?
4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;9-methyl-2-[2-(trideuteriomethyl)-5-[5-(trideuteriomethyl)-2-pyridinyl]benzene-4-id-1-yl]carbazole has a molecular weight of 862.16 g/mol, XLogP of 12.28, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;9-methyl-2-[2-(trideuteriomethyl)-5-[5-(trideuteriomethyl)-2-pyridinyl]benzene-4-id-1-yl]carbazole is sourced from PubChem (CID 166503093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).