tris(2-(4-fluorobenzene-6-id-1-yl)pyridine);tetrakis(iridium);tris(1-(4-phenoxybenzene-6-id-1-yl)isoquinoline);tris(2-phenyl-5-(trifluoromethyl)pyridine);tris(2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine)

C168H105F21Ir4N12O3-12 — CID 158520058

IUPACtris(2-(4-fluorobenzene-6-id-1-yl)pyridine);tetrakis(iridium);tris(1-(4-phenoxybenzene-6-id-1-yl)isoquinoline);tris(2-phenyl-5-(trifluoromethyl)pyridine);tris(2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine)
SMILESFC(F)(F)c1cc[c-]c(-c2ccccn2)c1.FC(F)(F)c1cc[c-]c(-c2ccccn2)c1.FC(F)(F)c1cc[c-]c(-c2ccccn2)c1.FC(F)(F)c1ccc(-c2[c-]cccc2)nc1.FC(F)(F)c1ccc(-c2[c-]cccc2)nc1.FC(F)(F)c1ccc(-c2[c-]cccc2)nc1.Fc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1.[Ir].[Ir].[Ir].[Ir].[c-]1cc(Oc2ccccc2)ccc1-c1nccc2ccccc12.[c-]1cc(Oc2ccccc2)ccc1-c1nccc2ccccc12.[c-]1cc(Oc2ccccc2)ccc1-c1nccc2ccccc12
InChIInChI=1S/3C21H14NO.6C12H7F3N.3C11H7FN.4Ir/c3*1-2-7-18(8-3-1)23-19-12-10-17(11-13-19)21-20-9-5-4-6-16(20)14-15-22-21;3*13-12(14,15)10-5-3-4-9(8-10)11-6-1-2-7-16-11;3*13-12(14,15)10-6-7-11(16-8-10)9-4-2-1-3-5-9;3*12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;;;;/h3*1-10,12-15H;3*1-3,5-8H;3*1-4,6-8H;3*1-4,6-8H;;;;/q12*-1;;;;
InChIKeyMXXWUARECGTDLY-UHFFFAOYSA-N
MW3507.59 g/mol
LogP45.94
Rot. Bonds18

About tris(2-(4-fluorobenzene-6-id-1-yl)pyridine);tetrakis(iridium);tris(1-(4-phenoxybenzene-6-id-1-yl)isoquinoline);tris(2-phenyl-5-(trifluoromethyl)pyridine);tris(2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine)

tris(2-(4-fluorobenzene-6-id-1-yl)pyridine);tetrakis(iridium);tris(1-(4-phenoxybenzene-6-id-1-yl)isoquinoline);tris(2-phenyl-5-(trifluoromethyl)pyridine);tris(2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine) (PubChem CID 158520058) has the molecular formula C168H105F21Ir4N12O3-12 and a molecular weight of 3507.59 g/mol. Its IUPAC name is tris(2-(4-fluorobenzene-6-id-1-yl)pyridine);tetrakis(iridium);tris(1-(4-phenoxybenzene-6-id-1-yl)isoquinoline);tris(2-phenyl-5-(trifluoromethyl)pyridine);tris(2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine).

Molecular Properties

Compound Nametris(2-(4-fluorobenzene-6-id-1-yl)pyridine);tetrakis(iridium);tris(1-(4-phenoxybenzene-6-id-1-yl)isoquinoline);tris(2-phenyl-5-(trifluoromethyl)pyridine);tris(2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine)
PubChem CID158520058
Molecular FormulaC168H105F21Ir4N12O3-12
Molecular Weight3507.59 g/mol
Exact Mass3508.67
IUPAC Nametris(2-(4-fluorobenzene-6-id-1-yl)pyridine);tetrakis(iridium);tris(1-(4-phenoxybenzene-6-id-1-yl)isoquinoline);tris(2-phenyl-5-(trifluoromethyl)pyridine);tris(2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine)
SMILESFC(F)(F)c1cc[c-]c(-c2ccccn2)c1.FC(F)(F)c1cc[c-]c(-c2ccccn2)c1.FC(F)(F)c1cc[c-]c(-c2ccccn2)c1.FC(F)(F)c1ccc(-c2[c-]cccc2)nc1.FC(F)(F)c1ccc(-c2[c-]cccc2)nc1.FC(F)(F)c1ccc(-c2[c-]cccc2)nc1.Fc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1.[Ir].[Ir].[Ir].[Ir].[c-]1cc(Oc2ccccc2)ccc1-c1nccc2ccccc12.[c-]1cc(Oc2ccccc2)ccc1-c1nccc2ccccc12.[c-]1cc(Oc2ccccc2)ccc1-c1nccc2ccccc12
InChIInChI=1S/3C21H14NO.6C12H7F3N.3C11H7FN.4Ir/c3*1-2-7-18(8-3-1)23-19-12-10-17(11-13-19)21-20-9-5-4-6-16(20)14-15-22-21;3*13-12(14,15)10-5-3-4-9(8-10)11-6-1-2-7-16-11;3*13-12(14,15)10-6-7-11(16-8-10)9-4-2-1-3-5-9;3*12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;;;;/h3*1-10,12-15H;3*1-3,5-8H;3*1-4,6-8H;3*1-4,6-8H;;;;/q12*-1;;;;
InChIKeyMXXWUARECGTDLY-UHFFFAOYSA-N
XLogP45.94
TPSA182.37 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms208
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003507.59
LogP ≤ 545.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze tris(2-(4-fluorobenzene-6-id-1-yl)pyridine);tetrakis(iridium);tris(1-(4-phenoxybenzene-6-id-1-yl)isoquinoline);tris(2-phenyl-5-(trifluoromethyl)pyridine);tris(2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine) with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris(2-(4-fluorobenzene-6-id-1-yl)pyridine);tetrakis(iridium);tris(1-(4-phenoxybenzene-6-id-1-yl)isoquinoline);tris(2-phenyl-5-(trifluoromethyl)pyridine);tris(2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine)?
The IUPAC name of tris(2-(4-fluorobenzene-6-id-1-yl)pyridine);tetrakis(iridium);tris(1-(4-phenoxybenzene-6-id-1-yl)isoquinoline);tris(2-phenyl-5-(trifluoromethyl)pyridine);tris(2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine) (CID 158520058) is tris(2-(4-fluorobenzene-6-id-1-yl)pyridine);tetrakis(iridium);tris(1-(4-phenoxybenzene-6-id-1-yl)isoquinoline);tris(2-phenyl-5-(trifluoromethyl)pyridine);tris(2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine).
What is the SMILES notation for tris(2-(4-fluorobenzene-6-id-1-yl)pyridine);tetrakis(iridium);tris(1-(4-phenoxybenzene-6-id-1-yl)isoquinoline);tris(2-phenyl-5-(trifluoromethyl)pyridine);tris(2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine)?
The canonical SMILES for tris(2-(4-fluorobenzene-6-id-1-yl)pyridine);tetrakis(iridium);tris(1-(4-phenoxybenzene-6-id-1-yl)isoquinoline);tris(2-phenyl-5-(trifluoromethyl)pyridine);tris(2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine) is FC(F)(F)c1cc[c-]c(-c2ccccn2)c1.FC(F)(F)c1cc[c-]c(-c2ccccn2)c1.FC(F)(F)c1cc[c-]c(-c2ccccn2)c1.FC(F)(F)c1ccc(-c2[c-]cccc2)nc1.FC(F)(F)c1ccc(-c2[c-]cccc2)nc1.FC(F)(F)c1ccc(-c2[c-]cccc2)nc1.Fc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1.[Ir].[Ir].[Ir].[Ir].[c-]1cc(Oc2ccccc2)ccc1-c1nccc2ccccc12.[c-]1cc(Oc2ccccc2)ccc1-c1nccc2ccccc12.[c-]1cc(Oc2ccccc2)ccc1-c1nccc2ccccc12.
What is the InChIKey of tris(2-(4-fluorobenzene-6-id-1-yl)pyridine);tetrakis(iridium);tris(1-(4-phenoxybenzene-6-id-1-yl)isoquinoline);tris(2-phenyl-5-(trifluoromethyl)pyridine);tris(2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine)?
The InChIKey is MXXWUARECGTDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/3C21H14NO.6C12H7F3N.3C11H7FN.4Ir/c3*1-2-7-18(8-3-1)23-19-12-10-17(11-13-19)21-20-9-5-4-6-16(20)14-15-22-21;3*13-12(14,15)10-5-3-4-9(8-10)11-6-1-2-7-16-11;3*13-12(14,15)10-6-7-11(16-8-10)9-4-2-1-3-5-9;3*12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;;;;/h3*1-10,12-15H;3*1-3,5-8H;3*1-4,6-8H;3*1-4,6-8H;;;;/q12*-1;;;;.
What are the key properties of tris(2-(4-fluorobenzene-6-id-1-yl)pyridine);tetrakis(iridium);tris(1-(4-phenoxybenzene-6-id-1-yl)isoquinoline);tris(2-phenyl-5-(trifluoromethyl)pyridine);tris(2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine)?
tris(2-(4-fluorobenzene-6-id-1-yl)pyridine);tetrakis(iridium);tris(1-(4-phenoxybenzene-6-id-1-yl)isoquinoline);tris(2-phenyl-5-(trifluoromethyl)pyridine);tris(2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine) has a molecular weight of 3507.59 g/mol, XLogP of 45.94, 18 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-(4-fluorobenzene-6-id-1-yl)pyridine);tetrakis(iridium);tris(1-(4-phenoxybenzene-6-id-1-yl)isoquinoline);tris(2-phenyl-5-(trifluoromethyl)pyridine);tris(2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine) is sourced from PubChem (CID 158520058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).