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

C45H46IrN2OSi-2 — CID 166575258

IUPAC4-(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
SMILES[2H]C([2H])(c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C)C(C)C.[2H]C([2H])(c1ccnc(-c2[c-]ccc3c2oc2cc(-c4ccccc4)ccc23)c1)C(C)C.[Ir]
InChIInChI=1S/C27H22NO.C18H24NSi.Ir/c1-18(2)15-19-13-14-28-25(16-19)24-10-6-9-23-22-12-11-21(17-26(22)29-27(23)24)20-7-4-3-5-8-20;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h3-9,11-14,16-18H,15H2,1-2H3;6-9,12-14H,11H2,1-5H3;/q2*-1;/i15D2;11D2;
InChIKeyFEDQUFMPHFFPNX-SXTUOAOBSA-N
MW855.20 g/mol
LogP11.60
Rot. Bonds8

About 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

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 (PubChem CID 166575258) has the molecular formula C45H46IrN2OSi-2 and a molecular weight of 855.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID166575258
Molecular FormulaC45H46IrN2OSi-2
Molecular Weight855.20 g/mol
Exact Mass855.33
IUPAC Name4-(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
SMILES[2H]C([2H])(c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C)C(C)C.[2H]C([2H])(c1ccnc(-c2[c-]ccc3c2oc2cc(-c4ccccc4)ccc23)c1)C(C)C.[Ir]
InChIInChI=1S/C27H22NO.C18H24NSi.Ir/c1-18(2)15-19-13-14-28-25(16-19)24-10-6-9-23-22-12-11-21(17-26(22)29-27(23)24)20-7-4-3-5-8-20;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h3-9,11-14,16-18H,15H2,1-2H3;6-9,12-14H,11H2,1-5H3;/q2*-1;/i15D2;11D2;
InChIKeyFEDQUFMPHFFPNX-SXTUOAOBSA-N
XLogP11.60
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.20
LogP ≤ 511.60
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-(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
2-(2-deuteriopropan-2-yl)-8-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 176593438
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
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
[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-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;[4-[6-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-7H-dibenzothiophen-7-id-3-yl]phenyl]-trimethylgermane;iridium
CID 166574833
4-(cyclohexylmethyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 166577406
2-[7-(3-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]-4-pentan-3-ylpyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 166575327
iridium;4-(1-phenylethyl)-2-[8-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 166575688
[4-(2-deuteriopropan-2-yl)-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;4-(2,2-dimethylpropyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium
CID 166575629
[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;5-methyl-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine
CID 166578833
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])(c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C)C(C)C.[2H]C([2H])(c1ccnc(-c2[c-]ccc3c2oc2cc(-c4ccccc4)ccc23)c1)C(C)C.[Ir].
What is the InChIKey of 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?
The InChIKey is FEDQUFMPHFFPNX-SXTUOAOBSA-N. The full InChI is InChI=1S/C27H22NO.C18H24NSi.Ir/c1-18(2)15-19-13-14-28-25(16-19)24-10-6-9-23-22-12-11-21(17-26(22)29-27(23)24)20-7-4-3-5-8-20;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h3-9,11-14,16-18H,15H2,1-2H3;6-9,12-14H,11H2,1-5H3;/q2*-1;/i15D2;11D2;.
What are the key properties of 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?
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 has a molecular weight of 855.20 g/mol, XLogP of 11.60, 8 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-methylpropyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium is sourced from PubChem (CID 166575258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).