1-(1-deuterio-1-phenylethyl)-3-phenylbenzene-4-ide;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium(3+)

C34H31FIrNSi — CID 162708090

IUPAC1-(1-deuterio-1-phenylethyl)-3-phenylbenzene-4-ide;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium(3+)
SMILESC[Si](C)(C)c1ccc(-c2[c-]cc(F)cc2)nc1.[2H]C(C)(c1ccccc1)c1cc[c-]c(-c2[c-]cccc2)c1.[Ir+3]
InChIInChI=1S/C20H16.C14H15FNSi.Ir/c1-16(17-9-4-2-5-10-17)19-13-8-14-20(15-19)18-11-6-3-7-12-18;1-17(2,3)13-8-9-14(16-10-13)11-4-6-12(15)7-5-11;/h2-11,13,15-16H,1H3;4,6-10H,1-3H3;/q-2;-1;+3/i16D;;
InChIKeyUZPJYSQQEYOWAE-DGSKOHBNSA-N
MW693.94 g/mol
LogP8.34
Rot. Bonds5

About 1-(1-deuterio-1-phenylethyl)-3-phenylbenzene-4-ide;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium(3+)

1-(1-deuterio-1-phenylethyl)-3-phenylbenzene-4-ide;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium(3+) (PubChem CID 162708090) has the molecular formula C34H31FIrNSi and a molecular weight of 693.94 g/mol. Its IUPAC name is 1-(1-deuterio-1-phenylethyl)-3-phenylbenzene-4-ide;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium(3+).

Molecular Properties

Compound Name1-(1-deuterio-1-phenylethyl)-3-phenylbenzene-4-ide;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium(3+)
PubChem CID162708090
Molecular FormulaC34H31FIrNSi
Molecular Weight693.94 g/mol
Exact Mass694.19
IUPAC Name1-(1-deuterio-1-phenylethyl)-3-phenylbenzene-4-ide;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium(3+)
SMILESC[Si](C)(C)c1ccc(-c2[c-]cc(F)cc2)nc1.[2H]C(C)(c1ccccc1)c1cc[c-]c(-c2[c-]cccc2)c1.[Ir+3]
InChIInChI=1S/C20H16.C14H15FNSi.Ir/c1-16(17-9-4-2-5-10-17)19-13-8-14-20(15-19)18-11-6-3-7-12-18;1-17(2,3)13-8-9-14(16-10-13)11-4-6-12(15)7-5-11;/h2-11,13,15-16H,1H3;4,6-10H,1-3H3;/q-2;-1;+3/i16D;;
InChIKeyUZPJYSQQEYOWAE-DGSKOHBNSA-N
XLogP8.34
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.94
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[3-[1-deuterio-1-(4-phenylphenyl)ethyl]benzene-6-id-1-yl]-3H-dibenzofuran-3-ide;iridium(3+);trimethyl-(6-phenyl-3-pyridinyl)silane
CID 162708820
1-(1-deuterio-1-phenylethyl)-3-phenylbenzene-4-ide;iridium(3+);2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 162710622
[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;2-(2H-naphthalen-2-id-1-yl)-4-(1-phenylethyl)pyridine
CID 162707677
iridium;2-phenyl-4-(1-phenylethyl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 162709837
4-(2-deuteriopropan-2-yl)-2-[8-(4-fluorophenyl)-3H-dibenzofuran-3-id-2-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166577147
4-(2-deuteriopropan-2-yl)-2-[6-(4-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166575526
2-(4-fluorobenzene-6-id-1-yl)-5-(1-phenylethyl)pyridine;iridium;4-phenyl-2-phenylpyridine
CID 162707124
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-(1,7-difluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 164712742
8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-3-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 164712500
2-(2H-dibenzofuran-2-id-1-yl)-1,3-benzoxazole;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium
CID 176584107
2-[4-(1-deuterio-1-phenylethyl)benzene-6-id-1-yl]pyridine;4-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium
CID 162710417

Frequently Asked Questions

What is the IUPAC name of 1-(1-deuterio-1-phenylethyl)-3-phenylbenzene-4-ide;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium(3+)?
The IUPAC name of 1-(1-deuterio-1-phenylethyl)-3-phenylbenzene-4-ide;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium(3+) (CID 162708090) is 1-(1-deuterio-1-phenylethyl)-3-phenylbenzene-4-ide;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium(3+).
What is the SMILES notation for 1-(1-deuterio-1-phenylethyl)-3-phenylbenzene-4-ide;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium(3+)?
The canonical SMILES for 1-(1-deuterio-1-phenylethyl)-3-phenylbenzene-4-ide;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium(3+) is C[Si](C)(C)c1ccc(-c2[c-]cc(F)cc2)nc1.[2H]C(C)(c1ccccc1)c1cc[c-]c(-c2[c-]cccc2)c1.[Ir+3].
What is the InChIKey of 1-(1-deuterio-1-phenylethyl)-3-phenylbenzene-4-ide;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium(3+)?
The InChIKey is UZPJYSQQEYOWAE-DGSKOHBNSA-N. The full InChI is InChI=1S/C20H16.C14H15FNSi.Ir/c1-16(17-9-4-2-5-10-17)19-13-8-14-20(15-19)18-11-6-3-7-12-18;1-17(2,3)13-8-9-14(16-10-13)11-4-6-12(15)7-5-11;/h2-11,13,15-16H,1H3;4,6-10H,1-3H3;/q-2;-1;+3/i16D;;.
What are the key properties of 1-(1-deuterio-1-phenylethyl)-3-phenylbenzene-4-ide;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium(3+)?
1-(1-deuterio-1-phenylethyl)-3-phenylbenzene-4-ide;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium(3+) has a molecular weight of 693.94 g/mol, XLogP of 8.34, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-deuterio-1-phenylethyl)-3-phenylbenzene-4-ide;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium(3+) is sourced from PubChem (CID 162708090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).