2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;methyl 2,6-difluoro-3-[6-(2-fluoro-4-methylbenzene-6-id-1-yl)-2H-pyridin-1-id-2-yl]-5-pyridin-2-ylbenzene-4-ide-1-carboxylate

C36H22F5IrN3O2-4 — CID 58388419

IUPAC2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;methyl 2,6-difluoro-3-[6-(2-fluoro-4-methylbenzene-6-id-1-yl)-2H-pyridin-1-id-2-yl]-5-pyridin-2-ylbenzene-4-ide-1-carboxylate
SMILESCOC(=O)c1c(F)c(-c2ccccn2)[c-]c(C2C=CC=C(c3[c-]cc(C)cc3F)[N-]2)c1F.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir]
InChIInChI=1S/C25H16F3N2O2.C11H6F2N.Ir/c1-14-9-10-15(18(26)12-14)20-7-5-8-21(30-20)17-13-16(19-6-3-4-11-29-19)23(27)22(24(17)28)25(31)32-2;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h3-9,11-12,21H,1-2H3;1-4,6-7H;/q-3;-1;
InChIKeyKGTQXVUZQJUZJJ-UHFFFAOYSA-N
MW815.80 g/mol
LogP8.71
Rot. Bonds5

About 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;methyl 2,6-difluoro-3-[6-(2-fluoro-4-methylbenzene-6-id-1-yl)-2H-pyridin-1-id-2-yl]-5-pyridin-2-ylbenzene-4-ide-1-carboxylate

2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;methyl 2,6-difluoro-3-[6-(2-fluoro-4-methylbenzene-6-id-1-yl)-2H-pyridin-1-id-2-yl]-5-pyridin-2-ylbenzene-4-ide-1-carboxylate (PubChem CID 58388419) has the molecular formula C36H22F5IrN3O2-4 and a molecular weight of 815.80 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;methyl 2,6-difluoro-3-[6-(2-fluoro-4-methylbenzene-6-id-1-yl)-2H-pyridin-1-id-2-yl]-5-pyridin-2-ylbenzene-4-ide-1-carboxylate.

Molecular Properties

Compound Name2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;methyl 2,6-difluoro-3-[6-(2-fluoro-4-methylbenzene-6-id-1-yl)-2H-pyridin-1-id-2-yl]-5-pyridin-2-ylbenzene-4-ide-1-carboxylate
PubChem CID58388419
Molecular FormulaC36H22F5IrN3O2-4
Molecular Weight815.80 g/mol
Exact Mass816.13
IUPAC Name2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;methyl 2,6-difluoro-3-[6-(2-fluoro-4-methylbenzene-6-id-1-yl)-2H-pyridin-1-id-2-yl]-5-pyridin-2-ylbenzene-4-ide-1-carboxylate
SMILESCOC(=O)c1c(F)c(-c2ccccn2)[c-]c(C2C=CC=C(c3[c-]cc(C)cc3F)[N-]2)c1F.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir]
InChIInChI=1S/C25H16F3N2O2.C11H6F2N.Ir/c1-14-9-10-15(18(26)12-14)20-7-5-8-21(30-20)17-13-16(19-6-3-4-11-29-19)23(27)22(24(17)28)25(31)32-2;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h3-9,11-12,21H,1-2H3;1-4,6-7H;/q-3;-1;
InChIKeyKGTQXVUZQJUZJJ-UHFFFAOYSA-N
XLogP8.71
TPSA66.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.80
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;methyl 2,6-difluoro-3-[6-(2-fluoro-4-methylbenzene-6-id-1-yl)-2H-pyridin-1-id-2-yl]-5-pyridin-2-ylbenzene-4-ide-1-carboxylate?
The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;methyl 2,6-difluoro-3-[6-(2-fluoro-4-methylbenzene-6-id-1-yl)-2H-pyridin-1-id-2-yl]-5-pyridin-2-ylbenzene-4-ide-1-carboxylate (CID 58388419) is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;methyl 2,6-difluoro-3-[6-(2-fluoro-4-methylbenzene-6-id-1-yl)-2H-pyridin-1-id-2-yl]-5-pyridin-2-ylbenzene-4-ide-1-carboxylate.
What is the SMILES notation for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;methyl 2,6-difluoro-3-[6-(2-fluoro-4-methylbenzene-6-id-1-yl)-2H-pyridin-1-id-2-yl]-5-pyridin-2-ylbenzene-4-ide-1-carboxylate?
The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;methyl 2,6-difluoro-3-[6-(2-fluoro-4-methylbenzene-6-id-1-yl)-2H-pyridin-1-id-2-yl]-5-pyridin-2-ylbenzene-4-ide-1-carboxylate is COC(=O)c1c(F)c(-c2ccccn2)[c-]c(C2C=CC=C(c3[c-]cc(C)cc3F)[N-]2)c1F.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir].
What is the InChIKey of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;methyl 2,6-difluoro-3-[6-(2-fluoro-4-methylbenzene-6-id-1-yl)-2H-pyridin-1-id-2-yl]-5-pyridin-2-ylbenzene-4-ide-1-carboxylate?
The InChIKey is KGTQXVUZQJUZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3N2O2.C11H6F2N.Ir/c1-14-9-10-15(18(26)12-14)20-7-5-8-21(30-20)17-13-16(19-6-3-4-11-29-19)23(27)22(24(17)28)25(31)32-2;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h3-9,11-12,21H,1-2H3;1-4,6-7H;/q-3;-1;.
What are the key properties of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;methyl 2,6-difluoro-3-[6-(2-fluoro-4-methylbenzene-6-id-1-yl)-2H-pyridin-1-id-2-yl]-5-pyridin-2-ylbenzene-4-ide-1-carboxylate?
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;methyl 2,6-difluoro-3-[6-(2-fluoro-4-methylbenzene-6-id-1-yl)-2H-pyridin-1-id-2-yl]-5-pyridin-2-ylbenzene-4-ide-1-carboxylate has a molecular weight of 815.80 g/mol, XLogP of 8.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;methyl 2,6-difluoro-3-[6-(2-fluoro-4-methylbenzene-6-id-1-yl)-2H-pyridin-1-id-2-yl]-5-pyridin-2-ylbenzene-4-ide-1-carboxylate is sourced from PubChem (CID 58388419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).