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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Related Compounds

[(Z)-1-[4-(2-ethylhexoxy)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate
CID 140687333
[2,6-bis[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-nonyl-2-pyridinyl)but-1-enyl]azanide;isothiocyanate
CID 140687387
2-(2,4-Dimethoxybenzene-6-id-1-yl)-4-methoxypyridine;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;[2-[2-(hydroxymethyl)benzene-6-id-1-yl]-4-pyridinyl]methanol;tris([2-[2-(hydroxymethyl)-4-methoxybenzene-6-id-1-yl]-4-pyridinyl]methanol);tris(4-hydroxypent-3-en-2-one);bis(iridium);(5-methoxy-2-pyridin-2-ylbenzene-3-id-1-yl)methanol;platinum;platinum(2+)
CID 157314476
Bis(iridium);methanol;1-phenyl-[1,4]benzodioxino[2,3-c]pyridine;1-phenyl-[1,4]benzodioxino[2,3-c]pyridine;bis(2-phenylpyridine);trifluoromethanesulfonic acid
CID 160796413
bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;2-[[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate
CID 170518307
bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);2-[2-[2-[2-[2-[2-[2-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-[2-(6-chlorohexoxy)ethoxymethyl]carbamate;iridium
CID 171721141
bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);2-[2-[2-[2-[2-[2-[2-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate;iridium
CID 171721147
bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate
CID 171721155
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]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate;iridium
CID 171721157
Bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;bis(2-[2-(2-pyridin-4-yloxyethoxy)ethoxy]ethanol)
CID 172504534
Tris(4-methoxy-2-(4-methoxy-2-pyridinyl)pyridine);propan-2-one;ruthenium(2+);dihexafluorophosphate
CID 139158992
ZINC;tris(4-methoxy-2-(4-methoxy-2-pyridinyl)pyridine);dihexafluorophosphate
CID 139176301

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).