2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[2-(trifluoromethyl)-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl]-1,3-benzoxazole

C54H40F4IrN2O2-2 — CID 171468326

IUPAC2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[2-(trifluoromethyl)-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl]-1,3-benzoxazole
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-c1cccc2nc(-c3[c-]ccc4c3oc3c5cc(C(F)(F)F)ccc5ccc43)oc12.[2H]C([2H])([2H])c1ccc(-c2[c-]cc(F)cc2)nc1.[Ir]
InChIInChI=1S/C42H31F3NO2.C12H9FN.Ir/c1-23(2)33-20-27(25-10-6-5-7-11-25)21-34(24(3)4)37(33)31-13-9-15-36-40(31)48-41(46-36)32-14-8-12-29-30-19-17-26-16-18-28(42(43,44)45)22-35(26)39(30)47-38(29)32;1-9-2-7-12(14-8-9)10-3-5-11(13)6-4-10;/h5-13,15-24H,1-4H3;2-3,5-8H,1H3;/q2*-1;/i;1D3;
InChIKeyAYDPFUOXBNCNTP-ICMJTWPQSA-N
MW1020.15 g/mol
LogP15.94
Rot. Bonds7

About 2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[2-(trifluoromethyl)-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl]-1,3-benzoxazole

2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[2-(trifluoromethyl)-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl]-1,3-benzoxazole (PubChem CID 171468326) has the molecular formula C54H40F4IrN2O2-2 and a molecular weight of 1020.15 g/mol. Its IUPAC name is 2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[2-(trifluoromethyl)-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[2-(trifluoromethyl)-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl]-1,3-benzoxazole
PubChem CID171468326
Molecular FormulaC54H40F4IrN2O2-2
Molecular Weight1020.15 g/mol
Exact Mass1020.29
IUPAC Name2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[2-(trifluoromethyl)-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl]-1,3-benzoxazole
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-c1cccc2nc(-c3[c-]ccc4c3oc3c5cc(C(F)(F)F)ccc5ccc43)oc12.[2H]C([2H])([2H])c1ccc(-c2[c-]cc(F)cc2)nc1.[Ir]
InChIInChI=1S/C42H31F3NO2.C12H9FN.Ir/c1-23(2)33-20-27(25-10-6-5-7-11-25)21-34(24(3)4)37(33)31-13-9-15-36-40(31)48-41(46-36)32-14-8-12-29-30-19-17-26-16-18-28(42(43,44)45)22-35(26)39(30)47-38(29)32;1-9-2-7-12(14-8-9)10-3-5-11(13)6-4-10;/h5-13,15-24H,1-4H3;2-3,5-8H,1H3;/q2*-1;/i;1D3;
InChIKeyAYDPFUOXBNCNTP-ICMJTWPQSA-N
XLogP15.94
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001020.15
LogP ≤ 515.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[2-(trifluoromethyl)-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl]-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[2-(trifluoromethyl)-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl]-1,3-benzoxazole?
The IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[2-(trifluoromethyl)-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl]-1,3-benzoxazole (CID 171468326) is 2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[2-(trifluoromethyl)-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[2-(trifluoromethyl)-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl]-1,3-benzoxazole?
The canonical SMILES for 2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[2-(trifluoromethyl)-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl]-1,3-benzoxazole is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-c1cccc2nc(-c3[c-]ccc4c3oc3c5cc(C(F)(F)F)ccc5ccc43)oc12.[2H]C([2H])([2H])c1ccc(-c2[c-]cc(F)cc2)nc1.[Ir].
What is the InChIKey of 2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[2-(trifluoromethyl)-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl]-1,3-benzoxazole?
The InChIKey is AYDPFUOXBNCNTP-ICMJTWPQSA-N. The full InChI is InChI=1S/C42H31F3NO2.C12H9FN.Ir/c1-23(2)33-20-27(25-10-6-5-7-11-25)21-34(24(3)4)37(33)31-13-9-15-36-40(31)48-41(46-36)32-14-8-12-29-30-19-17-26-16-18-28(42(43,44)45)22-35(26)39(30)47-38(29)32;1-9-2-7-12(14-8-9)10-3-5-11(13)6-4-10;/h5-13,15-24H,1-4H3;2-3,5-8H,1H3;/q2*-1;/i;1D3;.
What are the key properties of 2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[2-(trifluoromethyl)-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl]-1,3-benzoxazole?
2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[2-(trifluoromethyl)-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl]-1,3-benzoxazole has a molecular weight of 1020.15 g/mol, XLogP of 15.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[2-(trifluoromethyl)-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl]-1,3-benzoxazole is sourced from PubChem (CID 171468326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).