2-(2,4-difluorobenzene-6-id-1-yl)pyridine;ethyl 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;iridium

C37H24F5IrN3O2-4 — CID 58388431

IUPAC2-(2,4-difluorobenzene-6-id-1-yl)pyridine;ethyl 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;iridium
SMILESCCOC(=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/C26H18F3N2O2.C11H6F2N.Ir/c1-3-33-26(32)23-24(28)17(20-7-4-5-12-30-20)14-18(25(23)29)22-9-6-8-21(31-22)16-11-10-15(2)13-19(16)27;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h4-10,12-13,22H,3H2,1-2H3;1-4,6-7H;/q-3;-1;
InChIKeyUATSILGMVPZSSN-UHFFFAOYSA-N
MW829.83 g/mol
LogP9.10
Rot. Bonds6

About 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;ethyl 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;iridium

2-(2,4-difluorobenzene-6-id-1-yl)pyridine;ethyl 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;iridium (PubChem CID 58388431) has the molecular formula C37H24F5IrN3O2-4 and a molecular weight of 829.83 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;ethyl 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;iridium.

Molecular Properties

Compound Name2-(2,4-difluorobenzene-6-id-1-yl)pyridine;ethyl 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;iridium
PubChem CID58388431
Molecular FormulaC37H24F5IrN3O2-4
Molecular Weight829.83 g/mol
Exact Mass830.14
IUPAC Name2-(2,4-difluorobenzene-6-id-1-yl)pyridine;ethyl 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;iridium
SMILESCCOC(=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/C26H18F3N2O2.C11H6F2N.Ir/c1-3-33-26(32)23-24(28)17(20-7-4-5-12-30-20)14-18(25(23)29)22-9-6-8-21(31-22)16-11-10-15(2)13-19(16)27;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h4-10,12-13,22H,3H2,1-2H3;1-4,6-7H;/q-3;-1;
InChIKeyUATSILGMVPZSSN-UHFFFAOYSA-N
XLogP9.10
TPSA66.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.83
LogP ≤ 59.10
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;ethyl 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;iridium?
The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;ethyl 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;iridium (CID 58388431) is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;ethyl 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;iridium.
What is the SMILES notation for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;ethyl 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;iridium?
The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;ethyl 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;iridium is CCOC(=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;ethyl 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;iridium?
The InChIKey is UATSILGMVPZSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N2O2.C11H6F2N.Ir/c1-3-33-26(32)23-24(28)17(20-7-4-5-12-30-20)14-18(25(23)29)22-9-6-8-21(31-22)16-11-10-15(2)13-19(16)27;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h4-10,12-13,22H,3H2,1-2H3;1-4,6-7H;/q-3;-1;.
What are the key properties of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;ethyl 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;iridium?
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;ethyl 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;iridium has a molecular weight of 829.83 g/mol, XLogP of 9.10, 6 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;ethyl 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;iridium is sourced from PubChem (CID 58388431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).