2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;[4-[dideuterio(phenyl)methyl]-6-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium

C50H45FIrN2O2Si-2 — CID 162708430

IUPAC2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;[4-[dideuterio(phenyl)methyl]-6-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium
SMILES[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2ccccc23)cc1C([2H])([2H])C(C)(C)C.[2H]C([2H])(c1ccccc1)c1cc(-c2[c-]ccc3c2oc2cc(F)ccc23)ncc1[Si](C)(C)C.[Ir]
InChIInChI=1S/C27H23FNOSi.C23H22NO.Ir/c1-31(2,3)26-17-29-24(15-19(26)14-18-8-5-4-6-9-18)23-11-7-10-22-21-13-12-20(28)16-25(21)30-27(22)23;1-15-14-24-20(12-16(15)13-23(2,3)4)19-10-7-9-18-17-8-5-6-11-21(17)25-22(18)19;/h4-10,12-13,15-17H,14H2,1-3H3;5-9,11-12,14H,13H2,1-4H3;/q2*-1;/i14D2;1D3,13D2;
InChIKeyNNFUNFGHAIYCTQ-RXSRASIMSA-N
MW952.27 g/mol
LogP13.07
Rot. Bonds7

About 2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;[4-[dideuterio(phenyl)methyl]-6-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium

2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;[4-[dideuterio(phenyl)methyl]-6-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium (PubChem CID 162708430) has the molecular formula C50H45FIrN2O2Si-2 and a molecular weight of 952.27 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;[4-[dideuterio(phenyl)methyl]-6-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium.

Molecular Properties

Compound Name2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;[4-[dideuterio(phenyl)methyl]-6-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium
PubChem CID162708430
Molecular FormulaC50H45FIrN2O2Si-2
Molecular Weight952.27 g/mol
Exact Mass952.33
IUPAC Name2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;[4-[dideuterio(phenyl)methyl]-6-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium
SMILES[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2ccccc23)cc1C([2H])([2H])C(C)(C)C.[2H]C([2H])(c1ccccc1)c1cc(-c2[c-]ccc3c2oc2cc(F)ccc23)ncc1[Si](C)(C)C.[Ir]
InChIInChI=1S/C27H23FNOSi.C23H22NO.Ir/c1-31(2,3)26-17-29-24(15-19(26)14-18-8-5-4-6-9-18)23-11-7-10-22-21-13-12-20(28)16-25(21)30-27(22)23;1-15-14-24-20(12-16(15)13-23(2,3)4)19-10-7-9-18-17-8-5-6-11-21(17)25-22(18)19;/h4-10,12-13,15-17H,14H2,1-3H3;5-9,11-12,14H,13H2,1-4H3;/q2*-1;/i14D2;1D3,13D2;
InChIKeyNNFUNFGHAIYCTQ-RXSRASIMSA-N
XLogP13.07
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500952.27
LogP ≤ 513.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;[4-[dideuterio(phenyl)methyl]-6-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium with MolForge

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Related Compounds

4-[dideuterio(phenyl)methyl]-2-phenyl-5-(trideuteriomethyl)pyridine;[6-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium
CID 162708829
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
CID 153490160
CID 153490160
CID 169301448
CID 169301448
4-[dideuterio(phenyl)methyl]-2-[3-(4-fluorophenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium;2-(7-methyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine
CID 162710409
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-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-[dideuterio(phenyl)methyl]dibenzofuran-4-yl]-5-(trideuteriomethyl)pyridine
CID 162710412
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 159547235
CID 159547235
CID 176623969
CID 176623969
2-[8-[dideuterio(phenyl)methyl]-3H-dibenzofuran-3-id-4-yl]pyridine;[6-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium
CID 162709083
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

Frequently Asked Questions

What is the IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;[4-[dideuterio(phenyl)methyl]-6-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium?
The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;[4-[dideuterio(phenyl)methyl]-6-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium (CID 162708430) is 2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;[4-[dideuterio(phenyl)methyl]-6-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium.
What is the SMILES notation for 2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;[4-[dideuterio(phenyl)methyl]-6-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium?
The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;[4-[dideuterio(phenyl)methyl]-6-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium is [2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2ccccc23)cc1C([2H])([2H])C(C)(C)C.[2H]C([2H])(c1ccccc1)c1cc(-c2[c-]ccc3c2oc2cc(F)ccc23)ncc1[Si](C)(C)C.[Ir].
What is the InChIKey of 2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;[4-[dideuterio(phenyl)methyl]-6-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium?
The InChIKey is NNFUNFGHAIYCTQ-RXSRASIMSA-N. The full InChI is InChI=1S/C27H23FNOSi.C23H22NO.Ir/c1-31(2,3)26-17-29-24(15-19(26)14-18-8-5-4-6-9-18)23-11-7-10-22-21-13-12-20(28)16-25(21)30-27(22)23;1-15-14-24-20(12-16(15)13-23(2,3)4)19-10-7-9-18-17-8-5-6-11-21(17)25-22(18)19;/h4-10,12-13,15-17H,14H2,1-3H3;5-9,11-12,14H,13H2,1-4H3;/q2*-1;/i14D2;1D3,13D2;.
What are the key properties of 2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;[4-[dideuterio(phenyl)methyl]-6-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium?
2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;[4-[dideuterio(phenyl)methyl]-6-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium has a molecular weight of 952.27 g/mol, XLogP of 13.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;[4-[dideuterio(phenyl)methyl]-6-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium is sourced from PubChem (CID 162708430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).