2-(2,4-difluorobenzene-6-id-1-yl)-6-[4-(phenoxy)-1-pyridin-2-yl-1-[6-(trifluoromethyl)-2-pyridinyl]butyl]pyridine;iridium;phenol

C38H28F5IrN3O2-2 — CID 58621418

IUPAC2-(2,4-difluorobenzene-6-id-1-yl)-6-[4-(phenoxy)-1-pyridin-2-yl-1-[6-(trifluoromethyl)-2-pyridinyl]butyl]pyridine;iridium;phenol
SMILESFc1c[c-]c(-c2cccc(C(CCCOc3[c-]cccc3)(c3ccccn3)c3cccc(C(F)(F)F)n3)n2)c(F)c1.Oc1ccccc1.[Ir]
InChIInChI=1S/C32H22F5N3O.C6H6O.Ir/c33-22-16-17-24(25(34)21-22)26-11-6-13-28(39-26)31(27-12-4-5-19-38-27,18-8-20-41-23-9-2-1-3-10-23)29-14-7-15-30(40-29)32(35,36)37;7-6-4-2-1-3-5-6;/h1-7,9,11-16,19,21H,8,18,20H2;1-5,7H;/q-2;;
InChIKeyIGJRRGMLKXXXBY-UHFFFAOYSA-N
MW845.87 g/mol
LogP9.02
Rot. Bonds9

About 2-(2,4-difluorobenzene-6-id-1-yl)-6-[4-(phenoxy)-1-pyridin-2-yl-1-[6-(trifluoromethyl)-2-pyridinyl]butyl]pyridine;iridium;phenol

2-(2,4-difluorobenzene-6-id-1-yl)-6-[4-(phenoxy)-1-pyridin-2-yl-1-[6-(trifluoromethyl)-2-pyridinyl]butyl]pyridine;iridium;phenol (PubChem CID 58621418) has the molecular formula C38H28F5IrN3O2-2 and a molecular weight of 845.87 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)-6-[4-(phenoxy)-1-pyridin-2-yl-1-[6-(trifluoromethyl)-2-pyridinyl]butyl]pyridine;iridium;phenol.

Molecular Properties

Compound Name2-(2,4-difluorobenzene-6-id-1-yl)-6-[4-(phenoxy)-1-pyridin-2-yl-1-[6-(trifluoromethyl)-2-pyridinyl]butyl]pyridine;iridium;phenol
PubChem CID58621418
Molecular FormulaC38H28F5IrN3O2-2
Molecular Weight845.87 g/mol
Exact Mass846.17
IUPAC Name2-(2,4-difluorobenzene-6-id-1-yl)-6-[4-(phenoxy)-1-pyridin-2-yl-1-[6-(trifluoromethyl)-2-pyridinyl]butyl]pyridine;iridium;phenol
SMILESFc1c[c-]c(-c2cccc(C(CCCOc3[c-]cccc3)(c3ccccn3)c3cccc(C(F)(F)F)n3)n2)c(F)c1.Oc1ccccc1.[Ir]
InChIInChI=1S/C32H22F5N3O.C6H6O.Ir/c33-22-16-17-24(25(34)21-22)26-11-6-13-28(39-26)31(27-12-4-5-19-38-27,18-8-20-41-23-9-2-1-3-10-23)29-14-7-15-30(40-29)32(35,36)37;7-6-4-2-1-3-5-6;/h1-7,9,11-16,19,21H,8,18,20H2;1-5,7H;/q-2;;
InChIKeyIGJRRGMLKXXXBY-UHFFFAOYSA-N
XLogP9.02
TPSA68.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.87
LogP ≤ 59.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(2,4-Difluorophenyl)-6-[4-phenoxy-1-pyridin-2-yl-1-[6-(trifluoromethyl)-2-pyridinyl]butyl]pyridine
CID 58621419
2-[1-(3-Fluorobenzene-6-id-1-yl)-1-phenylethyl]-6-[1-(6-phenyl-2-pyridinyl)-1-(2-pyridin-2-yloxyethoxy)ethyl]pyridine;iridium(3+)
CID 58621193
2-[1-(2,4-Difluorobenzene-6-id-1-yl)-1-[6-[2-[6-[1-(2,4-difluorobenzene-6-id-1-yl)-1-pyridin-2-ylethyl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]ethyl]phenol;iridium
CID 58621288
2-[6-[6-(2-Hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;iridium;2-phenylpyridine
CID 135975717
2-[6-(3-Tert-butyl-5-pyridin-2-yloxybenzene-6-id-1-yl)-4-(2,6-dimethyl-4-pyridinyl)-2-pyridinyl]phenol;platinum
CID 153303993
[6-(2-Hydroxyphenyl)-2-pyridinyl]oxymethyl-(pyridin-2-ylmethyl)azanide;platinum
CID 153419206
2-[6-[6-(2-Hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;iridium;2-phenylpyridine;platinum
CID 161171950
Iridium(3+);2-(phenoxy)-6-(1-phenyl-1-pyridin-2-ylethyl)pyridine;2-phenylpyridine
CID 168787658
2-[6-(2-Hydroxyphenyl)-2-pyridinyl]phenol;iridium;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine
CID 171438753
4-Tert-butyl-2-[4-(4-tert-butyl-2-pyridinyl)benzene-3,6-diid-1-yl]pyridine;bis(palladium);bis(2-pyridin-2-ylphenol)
CID 177296339
Platinum;2-(4-pyridin-2-ylbenzene-3,6-diid-1-yl)pyridine;bis(2-pyridin-2-ylphenol)
CID 177296373

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)-6-[4-(phenoxy)-1-pyridin-2-yl-1-[6-(trifluoromethyl)-2-pyridinyl]butyl]pyridine;iridium;phenol?
The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)-6-[4-(phenoxy)-1-pyridin-2-yl-1-[6-(trifluoromethyl)-2-pyridinyl]butyl]pyridine;iridium;phenol (CID 58621418) is 2-(2,4-difluorobenzene-6-id-1-yl)-6-[4-(phenoxy)-1-pyridin-2-yl-1-[6-(trifluoromethyl)-2-pyridinyl]butyl]pyridine;iridium;phenol.
What is the SMILES notation for 2-(2,4-difluorobenzene-6-id-1-yl)-6-[4-(phenoxy)-1-pyridin-2-yl-1-[6-(trifluoromethyl)-2-pyridinyl]butyl]pyridine;iridium;phenol?
The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)-6-[4-(phenoxy)-1-pyridin-2-yl-1-[6-(trifluoromethyl)-2-pyridinyl]butyl]pyridine;iridium;phenol is Fc1c[c-]c(-c2cccc(C(CCCOc3[c-]cccc3)(c3ccccn3)c3cccc(C(F)(F)F)n3)n2)c(F)c1.Oc1ccccc1.[Ir].
What is the InChIKey of 2-(2,4-difluorobenzene-6-id-1-yl)-6-[4-(phenoxy)-1-pyridin-2-yl-1-[6-(trifluoromethyl)-2-pyridinyl]butyl]pyridine;iridium;phenol?
The InChIKey is IGJRRGMLKXXXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22F5N3O.C6H6O.Ir/c33-22-16-17-24(25(34)21-22)26-11-6-13-28(39-26)31(27-12-4-5-19-38-27,18-8-20-41-23-9-2-1-3-10-23)29-14-7-15-30(40-29)32(35,36)37;7-6-4-2-1-3-5-6;/h1-7,9,11-16,19,21H,8,18,20H2;1-5,7H;/q-2;;.
What are the key properties of 2-(2,4-difluorobenzene-6-id-1-yl)-6-[4-(phenoxy)-1-pyridin-2-yl-1-[6-(trifluoromethyl)-2-pyridinyl]butyl]pyridine;iridium;phenol?
2-(2,4-difluorobenzene-6-id-1-yl)-6-[4-(phenoxy)-1-pyridin-2-yl-1-[6-(trifluoromethyl)-2-pyridinyl]butyl]pyridine;iridium;phenol has a molecular weight of 845.87 g/mol, XLogP of 9.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorobenzene-6-id-1-yl)-6-[4-(phenoxy)-1-pyridin-2-yl-1-[6-(trifluoromethyl)-2-pyridinyl]butyl]pyridine;iridium;phenol is sourced from PubChem (CID 58621418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).