4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-(2-phenylpropan-2-yl)benzene-6-id-1-yl]pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium

C43H52IrN2Si-2 — CID 162708990

IUPAC4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-(2-phenylpropan-2-yl)benzene-6-id-1-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-]ccc(C(C)(C)c3ccccc3)c2)c1)C(C)(C)C.[Ir]
InChIInChI=1S/C25H28N.C18H24NSi.Ir/c1-24(2,3)18-19-14-15-26-23(16-19)20-10-9-13-22(17-20)25(4,5)21-11-7-6-8-12-21;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h6-9,11-17H,18H2,1-5H3;6-9,12-14H,11H2,1-5H3;/q2*-1;/i18D2;11D2;
InChIKeyLNZNLWIZPKNTKY-RYPXSBLZSA-N
MW821.23 g/mol
LogP10.75
Rot. Bonds8

About 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-(2-phenylpropan-2-yl)benzene-6-id-1-yl]pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium

4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-(2-phenylpropan-2-yl)benzene-6-id-1-yl]pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium (PubChem CID 162708990) has the molecular formula C43H52IrN2Si-2 and a molecular weight of 821.23 g/mol. Its IUPAC name is 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-(2-phenylpropan-2-yl)benzene-6-id-1-yl]pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium.

Molecular Properties

Compound Name4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-(2-phenylpropan-2-yl)benzene-6-id-1-yl]pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
PubChem CID162708990
Molecular FormulaC43H52IrN2Si-2
Molecular Weight821.23 g/mol
Exact Mass821.38
IUPAC Name4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-(2-phenylpropan-2-yl)benzene-6-id-1-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-]ccc(C(C)(C)c3ccccc3)c2)c1)C(C)(C)C.[Ir]
InChIInChI=1S/C25H28N.C18H24NSi.Ir/c1-24(2,3)18-19-14-15-26-23(16-19)20-10-9-13-22(17-20)25(4,5)21-11-7-6-8-12-21;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h6-9,11-17H,18H2,1-5H3;6-9,12-14H,11H2,1-5H3;/q2*-1;/i18D2;11D2;
InChIKeyLNZNLWIZPKNTKY-RYPXSBLZSA-N
XLogP10.75
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.23
LogP ≤ 510.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

iridium;2-(4-methylbenzene-6-id-1-yl)-4-(2-phenylpropan-2-yl)pyridine;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 162709019
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-(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
2-(3-tert-butylbenzene-6-id-1-yl)-4-[dideuterio(phenyl)methyl]pyridine;5-[dideuterio(phenyl)methyl]-2-phenylpyridine;iridium
CID 162708010
4-(1,1-dideuterio-2-methylpropyl)-2-[3-(2-phenylpropan-2-yl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;4-(1,1-dideuterio-2-methylpropyl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
CID 162709963
2-(3-tert-butylbenzene-6-id-1-yl)-4-[dideuterio(phenyl)methyl]pyridine;4-(2-deuteriopropan-2-yl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-phenylbenzene-6-id-1-yl)pyridine;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenyl-5-(trideuteriomethyl)pyridine;tetrakis(iridium);tetrakis(2-phenyl-4-(2-phenylpropan-2-yl)pyridine)
CID 163986028
2-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium
CID 155611673
[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
2-(3-tert-butylbenzene-6-id-1-yl)-4-[dideuterio(phenyl)methyl]pyridine;[4-[dideuterio(phenyl)methyl]-6-phenyl-3-pyridinyl]-trimethylgermane;iridium
CID 162708006
2-(2-deuteriopropan-2-yl)-8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium
CID 155611026
4-[dideuterio(phenyl)methyl]-2-phenylpyridine;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-4-propan-2-yl-3-pyridinyl]silane
CID 177279270
2-(2-deuteriopropan-2-yl)-8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;tetrakis([4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane);8-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;8-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-pyridinyl]-2,5-bis(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;tetrakis(iridium)
CID 160683071

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-(2-phenylpropan-2-yl)benzene-6-id-1-yl]pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?
The IUPAC name of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-(2-phenylpropan-2-yl)benzene-6-id-1-yl]pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium (CID 162708990) is 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-(2-phenylpropan-2-yl)benzene-6-id-1-yl]pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium.
What is the SMILES notation for 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-(2-phenylpropan-2-yl)benzene-6-id-1-yl]pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?
The canonical SMILES for 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-(2-phenylpropan-2-yl)benzene-6-id-1-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-]ccc(C(C)(C)c3ccccc3)c2)c1)C(C)(C)C.[Ir].
What is the InChIKey of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-(2-phenylpropan-2-yl)benzene-6-id-1-yl]pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?
The InChIKey is LNZNLWIZPKNTKY-RYPXSBLZSA-N. The full InChI is InChI=1S/C25H28N.C18H24NSi.Ir/c1-24(2,3)18-19-14-15-26-23(16-19)20-10-9-13-22(17-20)25(4,5)21-11-7-6-8-12-21;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h6-9,11-17H,18H2,1-5H3;6-9,12-14H,11H2,1-5H3;/q2*-1;/i18D2;11D2;.
What are the key properties of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-(2-phenylpropan-2-yl)benzene-6-id-1-yl]pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-(2-phenylpropan-2-yl)benzene-6-id-1-yl]pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium has a molecular weight of 821.23 g/mol, XLogP of 10.75, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-(2-phenylpropan-2-yl)benzene-6-id-1-yl]pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium is sourced from PubChem (CID 162708990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).