2-[4-(1-deuterio-1-phenylethyl)benzene-6-id-1-yl]pyridine;4-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium

C33H30IrN2-2 — CID 162710417

IUPAC2-[4-(1-deuterio-1-phenylethyl)benzene-6-id-1-yl]pyridine;4-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium
SMILES[2H]C(C)(C)c1ccnc(-c2[c-]cccc2)c1.[2H]C(C)(c1c[c-]c(-c2ccccn2)cc1)c1ccccc1.[Ir]
InChIInChI=1S/C19H16N.C14H14N.Ir/c1-15(16-7-3-2-4-8-16)17-10-12-18(13-11-17)19-9-5-6-14-20-19;1-11(2)13-8-9-15-14(10-13)12-6-4-3-5-7-12;/h2-12,14-15H,1H3;3-6,8-11H,1-2H3;/q2*-1;/i15D;11D;
InChIKeyHPUTXYCRAZHQKN-XIWWXLMKSA-N
MW648.85 g/mol
LogP8.37
Rot. Bonds5

About 2-[4-(1-deuterio-1-phenylethyl)benzene-6-id-1-yl]pyridine;4-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium

2-[4-(1-deuterio-1-phenylethyl)benzene-6-id-1-yl]pyridine;4-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium (PubChem CID 162710417) has the molecular formula C33H30IrN2-2 and a molecular weight of 648.85 g/mol. Its IUPAC name is 2-[4-(1-deuterio-1-phenylethyl)benzene-6-id-1-yl]pyridine;4-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium.

Molecular Properties

Compound Name2-[4-(1-deuterio-1-phenylethyl)benzene-6-id-1-yl]pyridine;4-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium
PubChem CID162710417
Molecular FormulaC33H30IrN2-2
Molecular Weight648.85 g/mol
Exact Mass649.22
IUPAC Name2-[4-(1-deuterio-1-phenylethyl)benzene-6-id-1-yl]pyridine;4-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium
SMILES[2H]C(C)(C)c1ccnc(-c2[c-]cccc2)c1.[2H]C(C)(c1c[c-]c(-c2ccccn2)cc1)c1ccccc1.[Ir]
InChIInChI=1S/C19H16N.C14H14N.Ir/c1-15(16-7-3-2-4-8-16)17-10-12-18(13-11-17)19-9-5-6-14-20-19;1-11(2)13-8-9-15-14(10-13)12-6-4-3-5-7-12;/h2-12,14-15H,1H3;3-6,8-11H,1-2H3;/q2*-1;/i15D;11D;
InChIKeyHPUTXYCRAZHQKN-XIWWXLMKSA-N
XLogP8.37
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.85
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[9,10-bis(trideuteriomethyl)-3H-phenanthren-3-id-2-yl]-4-(2-deuteriopropan-2-yl)pyridine;iridium;2-phenylpyridine
CID 164792174
[4-(1-deuterio-1-phenylethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;4-(2-deuteriopropan-2-yl)-2-(3H-dibenzofuran-3-id-2-yl)pyridine;iridium
CID 162708986
2-(3H-dibenzofuran-3-id-2-yl)-4-(1-phenylethyl)pyridine;iridium;2-phenylpyridine
CID 162707348
iridium;2-phenyl-4-propan-2-ylpyridine;2-pyridin-2-ylphenol
CID 168799288
iridium;2-(9-methyl-10-propan-2-yl-3H-phenanthren-3-id-2-yl)-4-propan-2-ylpyridine;2-phenylpyridine
CID 164792210
1-(1-deuterio-1-phenylethyl)-3-phenylbenzene-4-ide;iridium(3+);2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 162710622
iridium;tris(2-phenylpyridine)
CID 23386734
iridium;2-phenyl-4-(1-phenylethyl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 162709837
4-(2-deuteriopropan-2-yl)-2-(9-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 166575711
4-(1-deuterio-1-phenylethyl)-2-phenylpyridine;iridium;trimethyl-[6-[1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-3-pyridinyl]silane
CID 177279344
4-(2-deuteriopropan-2-yl)-2-(8-phenyl-2H-dibenzofuran-2-id-3-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166578701
2-(4-fluorobenzene-6-id-1-yl)-5-(1-phenylethyl)pyridine;iridium;4-phenyl-2-phenylpyridine
CID 162707124

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-deuterio-1-phenylethyl)benzene-6-id-1-yl]pyridine;4-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium?
The IUPAC name of 2-[4-(1-deuterio-1-phenylethyl)benzene-6-id-1-yl]pyridine;4-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium (CID 162710417) is 2-[4-(1-deuterio-1-phenylethyl)benzene-6-id-1-yl]pyridine;4-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium.
What is the SMILES notation for 2-[4-(1-deuterio-1-phenylethyl)benzene-6-id-1-yl]pyridine;4-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium?
The canonical SMILES for 2-[4-(1-deuterio-1-phenylethyl)benzene-6-id-1-yl]pyridine;4-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium is [2H]C(C)(C)c1ccnc(-c2[c-]cccc2)c1.[2H]C(C)(c1c[c-]c(-c2ccccn2)cc1)c1ccccc1.[Ir].
What is the InChIKey of 2-[4-(1-deuterio-1-phenylethyl)benzene-6-id-1-yl]pyridine;4-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium?
The InChIKey is HPUTXYCRAZHQKN-XIWWXLMKSA-N. The full InChI is InChI=1S/C19H16N.C14H14N.Ir/c1-15(16-7-3-2-4-8-16)17-10-12-18(13-11-17)19-9-5-6-14-20-19;1-11(2)13-8-9-15-14(10-13)12-6-4-3-5-7-12;/h2-12,14-15H,1H3;3-6,8-11H,1-2H3;/q2*-1;/i15D;11D;.
What are the key properties of 2-[4-(1-deuterio-1-phenylethyl)benzene-6-id-1-yl]pyridine;4-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium?
2-[4-(1-deuterio-1-phenylethyl)benzene-6-id-1-yl]pyridine;4-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium has a molecular weight of 648.85 g/mol, XLogP of 8.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-deuterio-1-phenylethyl)benzene-6-id-1-yl]pyridine;4-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium is sourced from PubChem (CID 162710417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).