3-[5-[2-[3-[2-(4-dibenzofuran-3-yl-6-phenyl-3-pyridinyl)phenyl]-5-[2-[6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-3-pyridinyl]ethyl]phenyl]ethyl]-2-pyridinyl]-2,6-difluoro-4H-pyridin-4-ide;iridium(3+)

C59H36F4IrN5O — CID 165148509

IUPAC3-[5-[2-[3-[2-(4-dibenzofuran-3-yl-6-phenyl-3-pyridinyl)phenyl]-5-[2-[6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-3-pyridinyl]ethyl]phenyl]ethyl]-2-pyridinyl]-2,6-difluoro-4H-pyridin-4-ide;iridium(3+)
SMILESFc1c[c-]c(-c2ccc(CCc3cc(CCc4ccc(-c5[c-]cc(F)nc5F)nc4)cc(-c4ccccc4-c4cnc(-c5[c-]cccc5)cc4-c4ccc5c(c4)oc4ccccc45)c3)cn2)c(F)n1.[Ir+3]
InChIInChI=1S/C59H36F4N5O.Ir/c60-56-26-22-47(58(62)67-56)51-24-18-36(33-64-51)14-16-38-28-39(17-15-37-19-25-52(65-34-37)48-23-27-57(61)68-59(48)63)30-42(29-38)43-10-4-5-11-44(43)50-35-66-53(40-8-2-1-3-9-40)32-49(50)41-20-21-46-45-12-6-7-13-54(45)69-55(46)31-41;/h1-8,10-13,18-21,24-35H,14-17H2;/q-3;+3
InChIKeyKRYNSFWARGKRJA-UHFFFAOYSA-N
MW1099.18 g/mol
LogP14.09
Rot. Bonds12

About 3-[5-[2-[3-[2-(4-dibenzofuran-3-yl-6-phenyl-3-pyridinyl)phenyl]-5-[2-[6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-3-pyridinyl]ethyl]phenyl]ethyl]-2-pyridinyl]-2,6-difluoro-4H-pyridin-4-ide;iridium(3+)

3-[5-[2-[3-[2-(4-dibenzofuran-3-yl-6-phenyl-3-pyridinyl)phenyl]-5-[2-[6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-3-pyridinyl]ethyl]phenyl]ethyl]-2-pyridinyl]-2,6-difluoro-4H-pyridin-4-ide;iridium(3+) (PubChem CID 165148509) has the molecular formula C59H36F4IrN5O and a molecular weight of 1099.18 g/mol. Its IUPAC name is 3-[5-[2-[3-[2-(4-dibenzofuran-3-yl-6-phenyl-3-pyridinyl)phenyl]-5-[2-[6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-3-pyridinyl]ethyl]phenyl]ethyl]-2-pyridinyl]-2,6-difluoro-4H-pyridin-4-ide;iridium(3+).

Molecular Properties

Compound Name3-[5-[2-[3-[2-(4-dibenzofuran-3-yl-6-phenyl-3-pyridinyl)phenyl]-5-[2-[6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-3-pyridinyl]ethyl]phenyl]ethyl]-2-pyridinyl]-2,6-difluoro-4H-pyridin-4-ide;iridium(3+)
PubChem CID165148509
Molecular FormulaC59H36F4IrN5O
Molecular Weight1099.18 g/mol
Exact Mass1099.25
IUPAC Name3-[5-[2-[3-[2-(4-dibenzofuran-3-yl-6-phenyl-3-pyridinyl)phenyl]-5-[2-[6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-3-pyridinyl]ethyl]phenyl]ethyl]-2-pyridinyl]-2,6-difluoro-4H-pyridin-4-ide;iridium(3+)
SMILESFc1c[c-]c(-c2ccc(CCc3cc(CCc4ccc(-c5[c-]cc(F)nc5F)nc4)cc(-c4ccccc4-c4cnc(-c5[c-]cccc5)cc4-c4ccc5c(c4)oc4ccccc45)c3)cn2)c(F)n1.[Ir+3]
InChIInChI=1S/C59H36F4N5O.Ir/c60-56-26-22-47(58(62)67-56)51-24-18-36(33-64-51)14-16-38-28-39(17-15-37-19-25-52(65-34-37)48-23-27-57(61)68-59(48)63)30-42(29-38)43-10-4-5-11-44(43)50-35-66-53(40-8-2-1-3-9-40)32-49(50)41-20-21-46-45-12-6-7-13-54(45)69-55(46)31-41;/h1-8,10-13,18-21,24-35H,14-17H2;/q-3;+3
InChIKeyKRYNSFWARGKRJA-UHFFFAOYSA-N
XLogP14.09
TPSA77.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001099.18
LogP ≤ 514.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 3-[5-[2-[3-[2-(4-dibenzofuran-3-yl-6-phenyl-3-pyridinyl)phenyl]-5-[2-[6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-3-pyridinyl]ethyl]phenyl]ethyl]-2-pyridinyl]-2,6-difluoro-4H-pyridin-4-ide;iridium(3+) with MolForge

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Related Compounds

5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-4-(4,6-difluorodibenzofuran-3-yl)-2-phenylpyridine;iridium(3+)
CID 165149028
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-4-fluorophenyl]-2-(3H-dibenzofuran-3-id-4-yl)-4-(4-phenylphenyl)pyridine;iridium(3+)
CID 176729019
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-(4-dibenzofuran-3-ylphenyl)-2-phenylpyridine;5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-dibenzofuran-3-yl-2-phenylpyridine;5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-phenyl-4-[3-(4-phenylphenyl)phenyl]pyridine;tris(iridium(3+))
CID 159641565
5-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-pyridinyl]-2-phenylpyrimidine;iridium(3+)
CID 165148568
5-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-4-(4-phenylphenyl)-2-pyridinyl]-6H-[1]benzofuro[2,3-b]pyridin-6-ide;iridium(3+)
CID 165149542
iridium(3+);3-[2-[3-[2-(5-oxo-10H-chromeno[4,3-b]pyridin-10-id-3-yl)ethyl]-5-[2-[6-phenyl-4-[4-(4-phenylphenyl)phenyl]-3-pyridinyl]phenyl]phenyl]ethyl]-10H-chromeno[4,3-b]pyridin-10-id-5-one
CID 164717219
iridium(3+);2-phenyl-5-[2-[3-[2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]ethyl]pyridine
CID 165149589
3-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-[1]benzofuro[3,2-c]pyridine;iridium(3+)
CID 165148359
2-[4-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-(4-phenylphenyl)pyridine;iridium(3+)
CID 165148611
iridium(3+);2-phenyl-5-[2-[3-[2-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine
CID 164776191
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-2-(2-methanidylphenyl)pyridine;iridium(3+)
CID 153464073
2-(2,4-difluorobenzene-6-id-1-yl)-5-[2-[3-[2-[6-(2,4-difluorobenzene-6-id-1-yl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]-5-[2-[6-phenyl-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine;iridium(3+)
CID 164776236

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[3-[2-(4-dibenzofuran-3-yl-6-phenyl-3-pyridinyl)phenyl]-5-[2-[6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-3-pyridinyl]ethyl]phenyl]ethyl]-2-pyridinyl]-2,6-difluoro-4H-pyridin-4-ide;iridium(3+)?
The IUPAC name of 3-[5-[2-[3-[2-(4-dibenzofuran-3-yl-6-phenyl-3-pyridinyl)phenyl]-5-[2-[6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-3-pyridinyl]ethyl]phenyl]ethyl]-2-pyridinyl]-2,6-difluoro-4H-pyridin-4-ide;iridium(3+) (CID 165148509) is 3-[5-[2-[3-[2-(4-dibenzofuran-3-yl-6-phenyl-3-pyridinyl)phenyl]-5-[2-[6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-3-pyridinyl]ethyl]phenyl]ethyl]-2-pyridinyl]-2,6-difluoro-4H-pyridin-4-ide;iridium(3+).
What is the SMILES notation for 3-[5-[2-[3-[2-(4-dibenzofuran-3-yl-6-phenyl-3-pyridinyl)phenyl]-5-[2-[6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-3-pyridinyl]ethyl]phenyl]ethyl]-2-pyridinyl]-2,6-difluoro-4H-pyridin-4-ide;iridium(3+)?
The canonical SMILES for 3-[5-[2-[3-[2-(4-dibenzofuran-3-yl-6-phenyl-3-pyridinyl)phenyl]-5-[2-[6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-3-pyridinyl]ethyl]phenyl]ethyl]-2-pyridinyl]-2,6-difluoro-4H-pyridin-4-ide;iridium(3+) is Fc1c[c-]c(-c2ccc(CCc3cc(CCc4ccc(-c5[c-]cc(F)nc5F)nc4)cc(-c4ccccc4-c4cnc(-c5[c-]cccc5)cc4-c4ccc5c(c4)oc4ccccc45)c3)cn2)c(F)n1.[Ir+3].
What is the InChIKey of 3-[5-[2-[3-[2-(4-dibenzofuran-3-yl-6-phenyl-3-pyridinyl)phenyl]-5-[2-[6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-3-pyridinyl]ethyl]phenyl]ethyl]-2-pyridinyl]-2,6-difluoro-4H-pyridin-4-ide;iridium(3+)?
The InChIKey is KRYNSFWARGKRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H36F4N5O.Ir/c60-56-26-22-47(58(62)67-56)51-24-18-36(33-64-51)14-16-38-28-39(17-15-37-19-25-52(65-34-37)48-23-27-57(61)68-59(48)63)30-42(29-38)43-10-4-5-11-44(43)50-35-66-53(40-8-2-1-3-9-40)32-49(50)41-20-21-46-45-12-6-7-13-54(45)69-55(46)31-41;/h1-8,10-13,18-21,24-35H,14-17H2;/q-3;+3.
What are the key properties of 3-[5-[2-[3-[2-(4-dibenzofuran-3-yl-6-phenyl-3-pyridinyl)phenyl]-5-[2-[6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-3-pyridinyl]ethyl]phenyl]ethyl]-2-pyridinyl]-2,6-difluoro-4H-pyridin-4-ide;iridium(3+)?
3-[5-[2-[3-[2-(4-dibenzofuran-3-yl-6-phenyl-3-pyridinyl)phenyl]-5-[2-[6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-3-pyridinyl]ethyl]phenyl]ethyl]-2-pyridinyl]-2,6-difluoro-4H-pyridin-4-ide;iridium(3+) has a molecular weight of 1099.18 g/mol, XLogP of 14.09, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[3-[2-(4-dibenzofuran-3-yl-6-phenyl-3-pyridinyl)phenyl]-5-[2-[6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-3-pyridinyl]ethyl]phenyl]ethyl]-2-pyridinyl]-2,6-difluoro-4H-pyridin-4-ide;iridium(3+) is sourced from PubChem (CID 165148509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).