bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);2-[2-[2-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethanol;iridium

C46H42F10IrN4O8-2 — CID 171721161

IUPACbis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);2-[2-[2-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethanol;iridium
SMILESFc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(F)c1.Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(F)c1.OCCOCCOCCOc1ccnc(-c2cc(OCCOCCOCCO)ccn2)c1.[Ir]
InChIInChI=1S/C22H32N2O8.2C12H5F5N.Ir/c25-5-7-27-9-11-29-13-15-31-19-1-3-23-21(17-19)22-18-20(2-4-24-22)32-16-14-30-12-10-28-8-6-26;2*13-8-2-3-9(10(14)5-8)11-4-1-7(6-18-11)12(15,16)17;/h1-4,17-18,25-26H,5-16H2;2*1-2,4-6H;/q;2*-1;
InChIKeyWZLJPTWBUSLOKR-UHFFFAOYSA-N
MW1161.06 g/mol
LogP8.64
Rot. Bonds21

About bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);2-[2-[2-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethanol;iridium

bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);2-[2-[2-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethanol;iridium (PubChem CID 171721161) has the molecular formula C46H42F10IrN4O8-2 and a molecular weight of 1161.06 g/mol. Its IUPAC name is bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);2-[2-[2-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethanol;iridium.

Molecular Properties

Compound Namebis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);2-[2-[2-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethanol;iridium
PubChem CID171721161
Molecular FormulaC46H42F10IrN4O8-2
Molecular Weight1161.06 g/mol
Exact Mass1161.25
IUPAC Namebis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);2-[2-[2-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethanol;iridium
SMILESFc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(F)c1.Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(F)c1.OCCOCCOCCOc1ccnc(-c2cc(OCCOCCOCCO)ccn2)c1.[Ir]
InChIInChI=1S/C22H32N2O8.2C12H5F5N.Ir/c25-5-7-27-9-11-29-13-15-31-19-1-3-23-21(17-19)22-18-20(2-4-24-22)32-16-14-30-12-10-28-8-6-26;2*13-8-2-3-9(10(14)5-8)11-4-1-7(6-18-11)12(15,16)17;/h1-4,17-18,25-26H,5-16H2;2*1-2,4-6H;/q;2*-1;
InChIKeyWZLJPTWBUSLOKR-UHFFFAOYSA-N
XLogP8.64
TPSA147.40 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001161.06
LogP ≤ 58.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);2-[2-[2-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethanol;iridium?
The IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);2-[2-[2-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethanol;iridium (CID 171721161) is bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);2-[2-[2-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethanol;iridium.
What is the SMILES notation for bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);2-[2-[2-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethanol;iridium?
The canonical SMILES for bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);2-[2-[2-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethanol;iridium is Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(F)c1.Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(F)c1.OCCOCCOCCOc1ccnc(-c2cc(OCCOCCOCCO)ccn2)c1.[Ir].
What is the InChIKey of bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);2-[2-[2-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethanol;iridium?
The InChIKey is WZLJPTWBUSLOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O8.2C12H5F5N.Ir/c25-5-7-27-9-11-29-13-15-31-19-1-3-23-21(17-19)22-18-20(2-4-24-22)32-16-14-30-12-10-28-8-6-26;2*13-8-2-3-9(10(14)5-8)11-4-1-7(6-18-11)12(15,16)17;/h1-4,17-18,25-26H,5-16H2;2*1-2,4-6H;/q;2*-1;.
What are the key properties of bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);2-[2-[2-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethanol;iridium?
bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);2-[2-[2-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethanol;iridium has a molecular weight of 1161.06 g/mol, XLogP of 8.64, 21 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);2-[2-[2-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethanol;iridium is sourced from PubChem (CID 171721161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).