[4-(2-deuteriopropan-2-yl)-6-[4-(dideuteriomethyl)-3-phenylbenzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine

C50H48IrN2OSi-2 — CID 166574492

IUPAC[4-(2-deuteriopropan-2-yl)-6-[4-(dideuteriomethyl)-3-phenylbenzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine
SMILESCC(C)c1ccnc(-c2[c-]ccc3c2oc2cccc(-c4ccccc4)c23)c1.[2H]C([2H])c1c[c-]c(-c2cc(C([2H])(C)C)c([Si](C)(C)C)cn2)cc1-c1ccccc1.[Ir]
InChIInChI=1S/C26H20NO.C24H28NSi.Ir/c1-17(2)19-14-15-27-23(16-19)21-11-6-12-22-25-20(18-8-4-3-5-9-18)10-7-13-24(25)28-26(21)22;1-17(2)21-15-23(25-16-24(21)26(4,5)6)20-13-12-18(3)22(14-20)19-10-8-7-9-11-19;/h3-10,12-17H,1-2H3;7-12,14-17H,1-6H3;/q2*-1;/i;3D2,17D;
InChIKeyDIOLOLDIOCZMFJ-VWIHIIMDSA-N
MW916.27 g/mol
LogP13.43
Rot. Bonds8

About [4-(2-deuteriopropan-2-yl)-6-[4-(dideuteriomethyl)-3-phenylbenzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine

[4-(2-deuteriopropan-2-yl)-6-[4-(dideuteriomethyl)-3-phenylbenzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine (PubChem CID 166574492) has the molecular formula C50H48IrN2OSi-2 and a molecular weight of 916.27 g/mol. Its IUPAC name is [4-(2-deuteriopropan-2-yl)-6-[4-(dideuteriomethyl)-3-phenylbenzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine.

Molecular Properties

Compound Name[4-(2-deuteriopropan-2-yl)-6-[4-(dideuteriomethyl)-3-phenylbenzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine
PubChem CID166574492
Molecular FormulaC50H48IrN2OSi-2
Molecular Weight916.27 g/mol
Exact Mass916.34
IUPAC Name[4-(2-deuteriopropan-2-yl)-6-[4-(dideuteriomethyl)-3-phenylbenzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine
SMILESCC(C)c1ccnc(-c2[c-]ccc3c2oc2cccc(-c4ccccc4)c23)c1.[2H]C([2H])c1c[c-]c(-c2cc(C([2H])(C)C)c([Si](C)(C)C)cn2)cc1-c1ccccc1.[Ir]
InChIInChI=1S/C26H20NO.C24H28NSi.Ir/c1-17(2)19-14-15-27-23(16-19)21-11-6-12-22-25-20(18-8-4-3-5-9-18)10-7-13-24(25)28-26(21)22;1-17(2)21-15-23(25-16-24(21)26(4,5)6)20-13-12-18(3)22(14-20)19-10-8-7-9-11-19;/h3-10,12-17H,1-2H3;7-12,14-17H,1-6H3;/q2*-1;/i;3D2,17D;
InChIKeyDIOLOLDIOCZMFJ-VWIHIIMDSA-N
XLogP13.43
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.27
LogP ≤ 513.43
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-(2-deuteriopropan-2-yl)-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium
CID 169038556
4-(cyclopentylmethyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-[4-(dideuteriomethyl)-3-phenylbenzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium
CID 171436033
iridium;4-pentan-3-yl-2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
CID 166577812
iridium;4-pentan-3-yl-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;trimethyl-[6-(4-methyl-3-phenylbenzene-6-id-1-yl)-4-propan-2-yl-3-pyridinyl]silane
CID 166575463
[6-(4-tert-butylbenzene-6-id-1-yl)-4-(2-deuteriopropan-2-yl)-3-pyridinyl]-trimethylsilane;2-(7,9-diphenyl-3H-dibenzofuran-3-id-4-yl)-5-phenyl-4-(trideuteriomethyl)pyridine;iridium
CID 166574427
4-(2-deuteriopropan-2-yl)-2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;4-(4-methyl-5-trimethylgermyl-2-pyridinyl)-2-phenylbenzene-5-ide-1-carboperoxoic acid
CID 166576032
iridium;4-pentan-3-yl-2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 166577116
4-(2-deuteriopropan-2-yl)-2-[7-(2,6-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium
CID 166575600
iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;trimethyl-[4-methyl-6-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
CID 166578394
iridium;2-[7-(2-methylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-propan-2-ylpyridine;trimethyl-[6-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
CID 166577814
[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-pentan-3-yl-2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine
CID 166578774
CID 176873979
CID 176873979

Frequently Asked Questions

What is the IUPAC name of [4-(2-deuteriopropan-2-yl)-6-[4-(dideuteriomethyl)-3-phenylbenzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine?
The IUPAC name of [4-(2-deuteriopropan-2-yl)-6-[4-(dideuteriomethyl)-3-phenylbenzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine (CID 166574492) is [4-(2-deuteriopropan-2-yl)-6-[4-(dideuteriomethyl)-3-phenylbenzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine.
What is the SMILES notation for [4-(2-deuteriopropan-2-yl)-6-[4-(dideuteriomethyl)-3-phenylbenzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine?
The canonical SMILES for [4-(2-deuteriopropan-2-yl)-6-[4-(dideuteriomethyl)-3-phenylbenzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine is CC(C)c1ccnc(-c2[c-]ccc3c2oc2cccc(-c4ccccc4)c23)c1.[2H]C([2H])c1c[c-]c(-c2cc(C([2H])(C)C)c([Si](C)(C)C)cn2)cc1-c1ccccc1.[Ir].
What is the InChIKey of [4-(2-deuteriopropan-2-yl)-6-[4-(dideuteriomethyl)-3-phenylbenzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine?
The InChIKey is DIOLOLDIOCZMFJ-VWIHIIMDSA-N. The full InChI is InChI=1S/C26H20NO.C24H28NSi.Ir/c1-17(2)19-14-15-27-23(16-19)21-11-6-12-22-25-20(18-8-4-3-5-9-18)10-7-13-24(25)28-26(21)22;1-17(2)21-15-23(25-16-24(21)26(4,5)6)20-13-12-18(3)22(14-20)19-10-8-7-9-11-19;/h3-10,12-17H,1-2H3;7-12,14-17H,1-6H3;/q2*-1;/i;3D2,17D;.
What are the key properties of [4-(2-deuteriopropan-2-yl)-6-[4-(dideuteriomethyl)-3-phenylbenzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine?
[4-(2-deuteriopropan-2-yl)-6-[4-(dideuteriomethyl)-3-phenylbenzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine has a molecular weight of 916.27 g/mol, XLogP of 13.43, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-deuteriopropan-2-yl)-6-[4-(dideuteriomethyl)-3-phenylbenzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine is sourced from PubChem (CID 166574492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).