4-(2-deuteriopropan-2-yl)-2-(3H-dibenzothiophen-3-id-4-yl)-5-fluoropyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane

C34H31FGeIrN2S-2 — CID 164712996

IUPAC4-(2-deuteriopropan-2-yl)-2-(3H-dibenzothiophen-3-id-4-yl)-5-fluoropyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
SMILESC[Ge](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C(C)(C)c1cc(-c2[c-]ccc3c2sc2ccccc23)ncc1F.[Ir]
InChIInChI=1S/C20H15FNS.C14H16GeN.Ir/c1-12(2)16-10-18(22-11-17(16)21)15-8-5-7-14-13-6-3-4-9-19(13)23-20(14)15;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h3-7,9-12H,1-2H3;4-7,9-11H,1-3H3;/q2*-1;/i12D;;
InChIKeyDUBMKRULDIEFLS-USJWNWRASA-N
MW784.53 g/mol
LogP9.27
Rot. Bonds4

About 4-(2-deuteriopropan-2-yl)-2-(3H-dibenzothiophen-3-id-4-yl)-5-fluoropyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane

4-(2-deuteriopropan-2-yl)-2-(3H-dibenzothiophen-3-id-4-yl)-5-fluoropyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane (PubChem CID 164712996) has the molecular formula C34H31FGeIrN2S-2 and a molecular weight of 784.53 g/mol. Its IUPAC name is 4-(2-deuteriopropan-2-yl)-2-(3H-dibenzothiophen-3-id-4-yl)-5-fluoropyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane.

Molecular Properties

Compound Name4-(2-deuteriopropan-2-yl)-2-(3H-dibenzothiophen-3-id-4-yl)-5-fluoropyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
PubChem CID164712996
Molecular FormulaC34H31FGeIrN2S-2
Molecular Weight784.53 g/mol
Exact Mass786.11
IUPAC Name4-(2-deuteriopropan-2-yl)-2-(3H-dibenzothiophen-3-id-4-yl)-5-fluoropyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
SMILESC[Ge](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C(C)(C)c1cc(-c2[c-]ccc3c2sc2ccccc23)ncc1F.[Ir]
InChIInChI=1S/C20H15FNS.C14H16GeN.Ir/c1-12(2)16-10-18(22-11-17(16)21)15-8-5-7-14-13-6-3-4-9-19(13)23-20(14)15;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h3-7,9-12H,1-2H3;4-7,9-11H,1-3H3;/q2*-1;/i12D;;
InChIKeyDUBMKRULDIEFLS-USJWNWRASA-N
XLogP9.27
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.53
LogP ≤ 59.27
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

4-(2-deuteriopropan-2-yl)-2-[7-(2-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 165170677
4-(2-deuteriopropan-2-yl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 166575536
4-(2-deuteriopropan-2-yl)-2-[6-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 166574006
4-(2-deuteriopropan-2-yl)-2-(3-fluoro-9H-naphtho[1,2-b][1]benzothiol-9-id-10-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 165171532
3-(3H-dibenzothiophen-3-id-4-yl)-5,5-dimethylindeno[1,2-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 170531528
4-(2-deuteriopropan-2-yl)-2-[7-(2-methylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 165170595
CID 169291878
CID 169291878
CID 169291829
CID 169291829
4,5-bis(trideuteriomethyl)-2-[6-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 171730757
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
2-(3H-dibenzothiophen-3-id-4-yl)-5-fluoro-4-propan-2-ylpyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 164713032
iridium;4-methyl-5-phenyl-2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 166575203

Frequently Asked Questions

What is the IUPAC name of 4-(2-deuteriopropan-2-yl)-2-(3H-dibenzothiophen-3-id-4-yl)-5-fluoropyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane?
The IUPAC name of 4-(2-deuteriopropan-2-yl)-2-(3H-dibenzothiophen-3-id-4-yl)-5-fluoropyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane (CID 164712996) is 4-(2-deuteriopropan-2-yl)-2-(3H-dibenzothiophen-3-id-4-yl)-5-fluoropyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane.
What is the SMILES notation for 4-(2-deuteriopropan-2-yl)-2-(3H-dibenzothiophen-3-id-4-yl)-5-fluoropyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane?
The canonical SMILES for 4-(2-deuteriopropan-2-yl)-2-(3H-dibenzothiophen-3-id-4-yl)-5-fluoropyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane is C[Ge](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C(C)(C)c1cc(-c2[c-]ccc3c2sc2ccccc23)ncc1F.[Ir].
What is the InChIKey of 4-(2-deuteriopropan-2-yl)-2-(3H-dibenzothiophen-3-id-4-yl)-5-fluoropyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane?
The InChIKey is DUBMKRULDIEFLS-USJWNWRASA-N. The full InChI is InChI=1S/C20H15FNS.C14H16GeN.Ir/c1-12(2)16-10-18(22-11-17(16)21)15-8-5-7-14-13-6-3-4-9-19(13)23-20(14)15;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h3-7,9-12H,1-2H3;4-7,9-11H,1-3H3;/q2*-1;/i12D;;.
What are the key properties of 4-(2-deuteriopropan-2-yl)-2-(3H-dibenzothiophen-3-id-4-yl)-5-fluoropyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane?
4-(2-deuteriopropan-2-yl)-2-(3H-dibenzothiophen-3-id-4-yl)-5-fluoropyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane has a molecular weight of 784.53 g/mol, XLogP of 9.27, 4 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)-2-(3H-dibenzothiophen-3-id-4-yl)-5-fluoropyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane is sourced from PubChem (CID 164712996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).