4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-phenyl-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;8-fluoro-5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide;iridium

C50H45FIrN2O-2 — CID 169301465

IUPAC4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-phenyl-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;8-fluoro-5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide;iridium
SMILESCC1(C)c2cc(F)c[c-]c2-c2ncccc2C1(C)C.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c4cc(-c5ccccc5)ccc4ccc32)cc1C([2H])([2H])C(C)(C)C.[Ir]
InChIInChI=1S/C33H28NO.C17H17FN.Ir/c1-21-20-34-30(18-25(21)19-33(2,3)4)28-12-8-11-26-27-16-15-23-13-14-24(22-9-6-5-7-10-22)17-29(23)32(27)35-31(26)28;1-16(2)13-6-5-9-19-15(13)12-8-7-11(18)10-14(12)17(16,3)4;/h5-11,13-18,20H,19H2,1-4H3;5-7,9-10H,1-4H3;/q2*-1;/i1D3,19D2;;
InChIKeyVAUOVXNHWMKFPH-TVDIMAHOSA-N
MW906.17 g/mol
LogP13.42
Rot. Bonds4

About 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-phenyl-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;8-fluoro-5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide;iridium

4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-phenyl-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;8-fluoro-5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide;iridium (PubChem CID 169301465) has the molecular formula C50H45FIrN2O-2 and a molecular weight of 906.17 g/mol. Its IUPAC name is 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-phenyl-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;8-fluoro-5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide;iridium.

Molecular Properties

Compound Name4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-phenyl-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;8-fluoro-5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide;iridium
PubChem CID169301465
Molecular FormulaC50H45FIrN2O-2
Molecular Weight906.17 g/mol
Exact Mass906.35
IUPAC Name4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-phenyl-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;8-fluoro-5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide;iridium
SMILESCC1(C)c2cc(F)c[c-]c2-c2ncccc2C1(C)C.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c4cc(-c5ccccc5)ccc4ccc32)cc1C([2H])([2H])C(C)(C)C.[Ir]
InChIInChI=1S/C33H28NO.C17H17FN.Ir/c1-21-20-34-30(18-25(21)19-33(2,3)4)28-12-8-11-26-27-16-15-23-13-14-24(22-9-6-5-7-10-22)17-29(23)32(27)35-31(26)28;1-16(2)13-6-5-9-19-15(13)12-8-7-11(18)10-14(12)17(16,3)4;/h5-11,13-18,20H,19H2,1-4H3;5-7,9-10H,1-4H3;/q2*-1;/i1D3,19D2;;
InChIKeyVAUOVXNHWMKFPH-TVDIMAHOSA-N
XLogP13.42
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.17
LogP ≤ 513.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-phenyl-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;8-fluoro-5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide;iridium with MolForge

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Related Compounds

CID 169301276
CID 169301276
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;7-fluoro-9H-[1]benzothiolo[3,2-b]pyridin-9-ide;iridium
CID 169301369
4-(deuteriomethyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium
CID 162454588
CID 169301419
CID 169301419
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
CID 169301448
CID 169301448
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-[3-(3-phenylphenyl)phenyl]-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 156624458
6-[4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;8-fluoro-5,5,6,6-tetramethyl-3-(trideuteriomethyl)-10H-benzo[h]quinolin-10-ide;iridium
CID 169301471
CID 153490160
CID 153490160
1-(3,5-ditert-butylphenyl)-8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-c]pyridin-7-ide;iridium;2-phenylpyridine
CID 176645837
10-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-9H-naphtho[1,2-b][1]benzofuran-9-ide-2-carbonitrile;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium
CID 171051575
2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine;4-(2,2-dimethylpropyl)-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium
CID 164712125

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-phenyl-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;8-fluoro-5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide;iridium?
The IUPAC name of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-phenyl-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;8-fluoro-5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide;iridium (CID 169301465) is 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-phenyl-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;8-fluoro-5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide;iridium.
What is the SMILES notation for 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-phenyl-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;8-fluoro-5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide;iridium?
The canonical SMILES for 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-phenyl-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;8-fluoro-5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide;iridium is CC1(C)c2cc(F)c[c-]c2-c2ncccc2C1(C)C.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c4cc(-c5ccccc5)ccc4ccc32)cc1C([2H])([2H])C(C)(C)C.[Ir].
What is the InChIKey of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-phenyl-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;8-fluoro-5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide;iridium?
The InChIKey is VAUOVXNHWMKFPH-TVDIMAHOSA-N. The full InChI is InChI=1S/C33H28NO.C17H17FN.Ir/c1-21-20-34-30(18-25(21)19-33(2,3)4)28-12-8-11-26-27-16-15-23-13-14-24(22-9-6-5-7-10-22)17-29(23)32(27)35-31(26)28;1-16(2)13-6-5-9-19-15(13)12-8-7-11(18)10-14(12)17(16,3)4;/h5-11,13-18,20H,19H2,1-4H3;5-7,9-10H,1-4H3;/q2*-1;/i1D3,19D2;;.
What are the key properties of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-phenyl-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;8-fluoro-5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide;iridium?
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-phenyl-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;8-fluoro-5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide;iridium has a molecular weight of 906.17 g/mol, XLogP of 13.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-phenyl-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;8-fluoro-5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide;iridium is sourced from PubChem (CID 169301465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).