2-(6-fluoro-3H-dibenzothiophen-3-id-4-yl)-5-phenyl-4-(trideuteriomethyl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane

C42H39FGeIrN2S-2 — CID 164712854

IUPAC2-(6-fluoro-3H-dibenzothiophen-3-id-4-yl)-5-phenyl-4-(trideuteriomethyl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane
SMILESCC(C)Cc1cc(-c2[c-]cccc2)ncc1[Ge](C)(C)C.[2H]C([2H])([2H])c1cc(-c2[c-]ccc3c2sc2c(F)cccc23)ncc1-c1ccccc1.[Ir]
InChIInChI=1S/C24H15FNS.C18H24GeN.Ir/c1-15-13-22(26-14-20(15)16-7-3-2-4-8-16)19-11-5-9-17-18-10-6-12-21(25)24(18)27-23(17)19;1-14(2)11-16-12-18(15-9-7-6-8-10-15)20-13-17(16)19(3,4)5;/h2-10,12-14H,1H3;6-9,12-14H,11H2,1-5H3;/q2*-1;/i1D3;;
InChIKeyZZCNYWADIIWRDC-GXXYEPOPSA-N
MW890.70 g/mol
LogP11.32
Rot. Bonds7

About 2-(6-fluoro-3H-dibenzothiophen-3-id-4-yl)-5-phenyl-4-(trideuteriomethyl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane

2-(6-fluoro-3H-dibenzothiophen-3-id-4-yl)-5-phenyl-4-(trideuteriomethyl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane (PubChem CID 164712854) has the molecular formula C42H39FGeIrN2S-2 and a molecular weight of 890.70 g/mol. Its IUPAC name is 2-(6-fluoro-3H-dibenzothiophen-3-id-4-yl)-5-phenyl-4-(trideuteriomethyl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane.

Molecular Properties

Compound Name2-(6-fluoro-3H-dibenzothiophen-3-id-4-yl)-5-phenyl-4-(trideuteriomethyl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane
PubChem CID164712854
Molecular FormulaC42H39FGeIrN2S-2
Molecular Weight890.70 g/mol
Exact Mass892.19
IUPAC Name2-(6-fluoro-3H-dibenzothiophen-3-id-4-yl)-5-phenyl-4-(trideuteriomethyl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane
SMILESCC(C)Cc1cc(-c2[c-]cccc2)ncc1[Ge](C)(C)C.[2H]C([2H])([2H])c1cc(-c2[c-]ccc3c2sc2c(F)cccc23)ncc1-c1ccccc1.[Ir]
InChIInChI=1S/C24H15FNS.C18H24GeN.Ir/c1-15-13-22(26-14-20(15)16-7-3-2-4-8-16)19-11-5-9-17-18-10-6-12-21(25)24(18)27-23(17)19;1-14(2)11-16-12-18(15-9-7-6-8-10-15)20-13-17(16)19(3,4)5;/h2-10,12-14H,1H3;6-9,12-14H,11H2,1-5H3;/q2*-1;/i1D3;;
InChIKeyZZCNYWADIIWRDC-GXXYEPOPSA-N
XLogP11.32
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.70
LogP ≤ 511.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-8-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane
CID 164713006
[6-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-4-(2-methylpropyl)-3-pyridinyl]-trimethylgermane;iridium;8-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide
CID 164712628
2-(7-fluoro-3H-dibenzothiophen-3-id-4-yl)-4-(2-methylpropyl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane
CID 164712411
iridium;5-phenyl-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-(trideuteriomethyl)pyridine;trimethyl-[4-methyl-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane
CID 166575009
iridium;4-phenyl-2-(6-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane
CID 166575307
4,5-bis(trideuteriomethyl)-2-[6-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 171730757
8-[1-(2,6-dimethyl-4-phenylphenyl)benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;[6-(4-fluoro-3-phenylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylgermane;iridium
CID 156668907
4-(2-deuteriopropan-2-yl)-2-(6-methyl-8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane
CID 165171068
2-(3H-dibenzothiophen-3-id-4-yl)-5-(2-phenylpropan-2-yl)pyridine;iridium;4-phenyl-2-phenyl-5-(trideuteriomethyl)pyridine
CID 162709310
2-(3H-dibenzothiophen-3-id-4-yl)-5-fluoro-4-propan-2-ylpyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 164712575
4-(2-deuteriopropan-2-yl)-2-(9-fluoro-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium
CID 164711927
4-(2-deuteriopropan-2-yl)-2-[6-(trifluoromethyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane
CID 165171194

Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-3H-dibenzothiophen-3-id-4-yl)-5-phenyl-4-(trideuteriomethyl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane?
The IUPAC name of 2-(6-fluoro-3H-dibenzothiophen-3-id-4-yl)-5-phenyl-4-(trideuteriomethyl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane (CID 164712854) is 2-(6-fluoro-3H-dibenzothiophen-3-id-4-yl)-5-phenyl-4-(trideuteriomethyl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane.
What is the SMILES notation for 2-(6-fluoro-3H-dibenzothiophen-3-id-4-yl)-5-phenyl-4-(trideuteriomethyl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane?
The canonical SMILES for 2-(6-fluoro-3H-dibenzothiophen-3-id-4-yl)-5-phenyl-4-(trideuteriomethyl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane is CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Ge](C)(C)C.[2H]C([2H])([2H])c1cc(-c2[c-]ccc3c2sc2c(F)cccc23)ncc1-c1ccccc1.[Ir].
What is the InChIKey of 2-(6-fluoro-3H-dibenzothiophen-3-id-4-yl)-5-phenyl-4-(trideuteriomethyl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane?
The InChIKey is ZZCNYWADIIWRDC-GXXYEPOPSA-N. The full InChI is InChI=1S/C24H15FNS.C18H24GeN.Ir/c1-15-13-22(26-14-20(15)16-7-3-2-4-8-16)19-11-5-9-17-18-10-6-12-21(25)24(18)27-23(17)19;1-14(2)11-16-12-18(15-9-7-6-8-10-15)20-13-17(16)19(3,4)5;/h2-10,12-14H,1H3;6-9,12-14H,11H2,1-5H3;/q2*-1;/i1D3;;.
What are the key properties of 2-(6-fluoro-3H-dibenzothiophen-3-id-4-yl)-5-phenyl-4-(trideuteriomethyl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane?
2-(6-fluoro-3H-dibenzothiophen-3-id-4-yl)-5-phenyl-4-(trideuteriomethyl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane has a molecular weight of 890.70 g/mol, XLogP of 11.32, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-3H-dibenzothiophen-3-id-4-yl)-5-phenyl-4-(trideuteriomethyl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane is sourced from PubChem (CID 164712854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).