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

C48H50IrN2OSi-2 — CID 166577438

IUPAC4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
SMILES[2H]C([2H])(c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C)C(C)(C)C.[2H]C([2H])(c1ccnc(-c2[c-]ccc3c2oc2cc(-c4ccccc4)ccc23)c1)C1CCCC1.[Ir]
InChIInChI=1S/C29H24NO.C19H26NSi.Ir/c1-2-9-22(10-3-1)23-13-14-24-25-11-6-12-26(29(25)31-28(24)19-23)27-18-21(15-16-30-27)17-20-7-4-5-8-20;1-19(2,3)13-16-12-17(15-10-8-7-9-11-15)20-14-18(16)21(4,5)6;/h1-3,6,9-11,13-16,18-20H,4-5,7-8,17H2;7-10,12,14H,13H2,1-6H3;/q2*-1;/i17D2;13D2;
InChIKeyODFZKTUQOACTSP-KYFMDULXSA-N
MW895.27 g/mol
LogP12.53
Rot. Bonds7

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

4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium (PubChem CID 166577438) has the molecular formula C48H50IrN2OSi-2 and a molecular weight of 895.27 g/mol. Its IUPAC name is 4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium.

Molecular Properties

Compound Name4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
PubChem CID166577438
Molecular FormulaC48H50IrN2OSi-2
Molecular Weight895.27 g/mol
Exact Mass895.36
IUPAC Name4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
SMILES[2H]C([2H])(c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C)C(C)(C)C.[2H]C([2H])(c1ccnc(-c2[c-]ccc3c2oc2cc(-c4ccccc4)ccc23)c1)C1CCCC1.[Ir]
InChIInChI=1S/C29H24NO.C19H26NSi.Ir/c1-2-9-22(10-3-1)23-13-14-24-25-11-6-12-26(29(25)31-28(24)19-23)27-18-21(15-16-30-27)17-20-7-4-5-8-20;1-19(2,3)13-16-12-17(15-10-8-7-9-11-15)20-14-18(16)21(4,5)6;/h1-3,6,9-11,13-16,18-20H,4-5,7-8,17H2;7-10,12,14H,13H2,1-6H3;/q2*-1;/i17D2;13D2;
InChIKeyODFZKTUQOACTSP-KYFMDULXSA-N
XLogP12.53
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.27
LogP ≤ 512.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium
CID 155611088
4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 166576585
8-[4-[cyclohexyl(dideuterio)methyl]-2-pyridinyl]-2-(1-deuteriocyclohexyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 155611154
4-(cyclohexylmethyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 166577406
4-(1,1-dideuterio-2-methylpropyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 166575258
4-[cyclohexyl(dideuterio)methyl]-2-(8-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 166577703
[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-4-(1-phenylethyl)pyridine
CID 166576755
4-cyclohexyl-2-[7-(3,5-ditert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 166573947
4-(cyclohexylmethyl)-2-[7-(2,4,6-trimethylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 166573573
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(8-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166578223
[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-4-(trideuteriomethyl)pyridine
CID 166576810
[6-(3-tert-butylbenzene-6-id-1-yl)-4-(cyclohexylmethyl)-3-pyridinyl]-trimethylsilane;iridium;4-(3-methylbutan-2-yl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine
CID 166574647

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?
The IUPAC name of 4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium (CID 166577438) is 4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium.
What is the SMILES notation for 4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?
The canonical SMILES for 4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium is [2H]C([2H])(c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C)C(C)(C)C.[2H]C([2H])(c1ccnc(-c2[c-]ccc3c2oc2cc(-c4ccccc4)ccc23)c1)C1CCCC1.[Ir].
What is the InChIKey of 4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?
The InChIKey is ODFZKTUQOACTSP-KYFMDULXSA-N. The full InChI is InChI=1S/C29H24NO.C19H26NSi.Ir/c1-2-9-22(10-3-1)23-13-14-24-25-11-6-12-26(29(25)31-28(24)19-23)27-18-21(15-16-30-27)17-20-7-4-5-8-20;1-19(2,3)13-16-12-17(15-10-8-7-9-11-15)20-14-18(16)21(4,5)6;/h1-3,6,9-11,13-16,18-20H,4-5,7-8,17H2;7-10,12,14H,13H2,1-6H3;/q2*-1;/i17D2;13D2;.
What are the key properties of 4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?
4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium has a molecular weight of 895.27 g/mol, XLogP of 12.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium is sourced from PubChem (CID 166577438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).