tris(4-(2-fluorophenyl)-2-(1-methyl-3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+)

C72H45F3IrN3O3 — CID 171576772

IUPACtris(4-(2-fluorophenyl)-2-(1-methyl-3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+)
SMILESCc1c[c-]c(-c2cc(-c3ccccc3F)ccn2)c2oc3ccccc3c12.Cc1c[c-]c(-c2cc(-c3ccccc3F)ccn2)c2oc3ccccc3c12.Cc1c[c-]c(-c2cc(-c3ccccc3F)ccn2)c2oc3ccccc3c12.[Ir+3]
InChIInChI=1S/3C24H15FNO.Ir/c3*1-15-10-11-18(24-23(15)19-7-3-5-9-22(19)27-24)21-14-16(12-13-26-21)17-6-2-4-8-20(17)25;/h3*2-10,12-14H,1H3;/q3*-1;+3
InChIKeyWYKZDRVUOGCBBJ-UHFFFAOYSA-N
MW1249.38 g/mol
LogP19.69
Rot. Bonds6

About tris(4-(2-fluorophenyl)-2-(1-methyl-3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+)

tris(4-(2-fluorophenyl)-2-(1-methyl-3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+) (PubChem CID 171576772) has the molecular formula C72H45F3IrN3O3 and a molecular weight of 1249.38 g/mol. Its IUPAC name is tris(4-(2-fluorophenyl)-2-(1-methyl-3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+).

Molecular Properties

Compound Nametris(4-(2-fluorophenyl)-2-(1-methyl-3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+)
PubChem CID171576772
Molecular FormulaC72H45F3IrN3O3
Molecular Weight1249.38 g/mol
Exact Mass1249.30
IUPAC Nametris(4-(2-fluorophenyl)-2-(1-methyl-3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+)
SMILESCc1c[c-]c(-c2cc(-c3ccccc3F)ccn2)c2oc3ccccc3c12.Cc1c[c-]c(-c2cc(-c3ccccc3F)ccn2)c2oc3ccccc3c12.Cc1c[c-]c(-c2cc(-c3ccccc3F)ccn2)c2oc3ccccc3c12.[Ir+3]
InChIInChI=1S/3C24H15FNO.Ir/c3*1-15-10-11-18(24-23(15)19-7-3-5-9-22(19)27-24)21-14-16(12-13-26-21)17-6-2-4-8-20(17)25;/h3*2-10,12-14H,1H3;/q3*-1;+3
InChIKeyWYKZDRVUOGCBBJ-UHFFFAOYSA-N
XLogP19.69
TPSA78.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001249.38
LogP ≤ 519.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[3H-1-benzofuran-2,4'-piperidine]
CID 10434121
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CID 155538060
2-[4-Fluoro-2-[5-fluoro-3-[(4-methoxyphenyl)methyl]-2-pyridin-2-ylphenyl]-6-[(4-methoxyphenyl)methyl]phenyl]pyridine
CID 134833888
{Tris[5-(4-butyloxytetrafluorophenyl)dipyrrin]}-iron(III)
CID 139173273
2-Fluoro-4-[[9-(pyridin-4-ylmethyl)xanthen-9-yl]methyl]pyridine
CID 19606087
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]-4-methoxypyridine;2-[2,3-diphenyl-5-(trifluoromethyl)benzene-6-id-1-yl]-4-methoxypyridine;platinum(2+)
CID 57872831
2-[4-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyridine
CID 58077379
2-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine
CID 58077524
2-[(E)-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]ethenyl]-5-(4-pentylcyclohexyl)pyridine
CID 58383277
2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]pyridine
CID 58383284
2-[4-[Difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-[4-(4-pentylphenyl)phenyl]pyridine
CID 58383285
5-But-3-enyl-2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]pyridine
CID 58383288

Frequently Asked Questions

What is the IUPAC name of tris(4-(2-fluorophenyl)-2-(1-methyl-3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+)?
The IUPAC name of tris(4-(2-fluorophenyl)-2-(1-methyl-3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+) (CID 171576772) is tris(4-(2-fluorophenyl)-2-(1-methyl-3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+).
What is the SMILES notation for tris(4-(2-fluorophenyl)-2-(1-methyl-3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+)?
The canonical SMILES for tris(4-(2-fluorophenyl)-2-(1-methyl-3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+) is Cc1c[c-]c(-c2cc(-c3ccccc3F)ccn2)c2oc3ccccc3c12.Cc1c[c-]c(-c2cc(-c3ccccc3F)ccn2)c2oc3ccccc3c12.Cc1c[c-]c(-c2cc(-c3ccccc3F)ccn2)c2oc3ccccc3c12.[Ir+3].
What is the InChIKey of tris(4-(2-fluorophenyl)-2-(1-methyl-3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+)?
The InChIKey is WYKZDRVUOGCBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C24H15FNO.Ir/c3*1-15-10-11-18(24-23(15)19-7-3-5-9-22(19)27-24)21-14-16(12-13-26-21)17-6-2-4-8-20(17)25;/h3*2-10,12-14H,1H3;/q3*-1;+3.
What are the key properties of tris(4-(2-fluorophenyl)-2-(1-methyl-3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+)?
tris(4-(2-fluorophenyl)-2-(1-methyl-3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+) has a molecular weight of 1249.38 g/mol, XLogP of 19.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-(2-fluorophenyl)-2-(1-methyl-3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+) is sourced from PubChem (CID 171576772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).