5-[2-[3,5-bis[2-[6-(2,4-difluorobenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]phenyl]-2-phenyl-4-[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]pyridine;iridium(3+)

C65H45F7IrN3 — CID 165148237

IUPAC5-[2-[3,5-bis[2-[6-(2,4-difluorobenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]phenyl]-2-phenyl-4-[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]pyridine;iridium(3+)
SMILESCC(C)(c1ccc(-c2ccc(-c3cc(-c4[c-]cccc4)ncc3-c3ccccc3-c3cc(CCc4ccc(-c5[c-]cc(F)cc5F)nc4)cc(CCc4ccc(-c5[c-]cc(F)cc5F)nc4)c3)cc2)cc1)C(F)(F)F.[Ir+3]
InChIInChI=1S/C65H45F7N3.Ir/c1-64(2,65(70,71)72)50-24-22-46(23-25-50)45-18-20-47(21-19-45)57-37-63(48-8-4-3-5-9-48)75-40-58(57)54-11-7-6-10-53(54)49-33-43(14-12-41-16-30-61(73-38-41)55-28-26-51(66)35-59(55)68)32-44(34-49)15-13-42-17-31-62(74-39-42)56-29-27-52(67)36-60(56)69;/h3-8,10-11,16-27,30-40H,12-15H2,1-2H3;/q-3;+3
InChIKeyTYYQSTXZULKCEO-UHFFFAOYSA-N
MW1193.30 g/mol
LogP16.91
Rot. Bonds14

About 5-[2-[3,5-bis[2-[6-(2,4-difluorobenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]phenyl]-2-phenyl-4-[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]pyridine;iridium(3+)

5-[2-[3,5-bis[2-[6-(2,4-difluorobenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]phenyl]-2-phenyl-4-[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]pyridine;iridium(3+) (PubChem CID 165148237) has the molecular formula C65H45F7IrN3 and a molecular weight of 1193.30 g/mol. Its IUPAC name is 5-[2-[3,5-bis[2-[6-(2,4-difluorobenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]phenyl]-2-phenyl-4-[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]pyridine;iridium(3+).

Molecular Properties

Compound Name5-[2-[3,5-bis[2-[6-(2,4-difluorobenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]phenyl]-2-phenyl-4-[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]pyridine;iridium(3+)
PubChem CID165148237
Molecular FormulaC65H45F7IrN3
Molecular Weight1193.30 g/mol
Exact Mass1193.31
IUPAC Name5-[2-[3,5-bis[2-[6-(2,4-difluorobenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]phenyl]-2-phenyl-4-[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]pyridine;iridium(3+)
SMILESCC(C)(c1ccc(-c2ccc(-c3cc(-c4[c-]cccc4)ncc3-c3ccccc3-c3cc(CCc4ccc(-c5[c-]cc(F)cc5F)nc4)cc(CCc4ccc(-c5[c-]cc(F)cc5F)nc4)c3)cc2)cc1)C(F)(F)F.[Ir+3]
InChIInChI=1S/C65H45F7N3.Ir/c1-64(2,65(70,71)72)50-24-22-46(23-25-50)45-18-20-47(21-19-45)57-37-63(48-8-4-3-5-9-48)75-40-58(57)54-11-7-6-10-53(54)49-33-43(14-12-41-16-30-61(73-38-41)55-28-26-51(66)35-59(55)68)32-44(34-49)15-13-42-17-31-62(74-39-42)56-29-27-52(67)36-60(56)69;/h3-8,10-11,16-27,30-40H,12-15H2,1-2H3;/q-3;+3
InChIKeyTYYQSTXZULKCEO-UHFFFAOYSA-N
XLogP16.91
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001193.30
LogP ≤ 516.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[2-[3,5-bis[2-[6-(2,4-difluorobenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]phenyl]-2-phenyl-4-[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]pyridine;iridium(3+) with MolForge

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Related Compounds

(2-(4-methyl-5-phenyl-2-pyridinyl-kappaN)phenyl-kappaC)bis(2-(2-pyridinyl-kappaN)phenyl-kappaC) Iridium
CID 59546880
1,1'-Bis((5-(2,6-bis(trifluoromethyl)phenyl)pyridin-2-yl)methyl)-2,2'-bipyrrolidine
CID 117941045
4-Tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium
CID 170518286
Bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;2-pyridin-2-ylpyridine
CID 170518302
[Ir(dF[CF3]ppy)2(dtbbpy)]PF6
CID 60160592
bis(dimethylamido)(3,3'-bis(3,5-bis(trifluoromethylphenyl))-5,5-dimethyldipyrrolylmethane)titanium(IV)
CID 129316385
Manganese(2+);tris(2-pyridin-2-ylpyridine);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)
CID 139098886
Tetrakis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);hexane;methanolate;bis(rhodium(3+));bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)
CID 139141108
ZINC;5-[2-[5-tert-butyl-2-[4-[4-tert-butyl-2-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]phenyl]buta-1,3-diynyl]phenyl]ethynyl]-2-pyridin-2-ylpyridine;bis(trifluoromethanesulfonate)
CID 139180677
[(4'(2-Naphthyl)-2,2':6',2''-terpyridyl)(3,5-bistrifluoromethylphenylacetylenyl)platinum]perchlorate
CID 155388063
6,6'-(4'',6'-Di-tert-butyl-[1,1':3',1'':3'',1'''-quaterphenyl]-4',6''-diyl)bis(3-fluoropyridine)
CID 155908893
2-(4-(Tert-butyl)-5'-fluoro-3'-methyl-2'-(pyridin-2-yl)-[1,1'-biphenyl]-2-yl)-5-fluoropyridine
CID 155908899

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3,5-bis[2-[6-(2,4-difluorobenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]phenyl]-2-phenyl-4-[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]pyridine;iridium(3+)?
The IUPAC name of 5-[2-[3,5-bis[2-[6-(2,4-difluorobenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]phenyl]-2-phenyl-4-[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]pyridine;iridium(3+) (CID 165148237) is 5-[2-[3,5-bis[2-[6-(2,4-difluorobenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]phenyl]-2-phenyl-4-[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]pyridine;iridium(3+).
What is the SMILES notation for 5-[2-[3,5-bis[2-[6-(2,4-difluorobenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]phenyl]-2-phenyl-4-[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]pyridine;iridium(3+)?
The canonical SMILES for 5-[2-[3,5-bis[2-[6-(2,4-difluorobenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]phenyl]-2-phenyl-4-[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]pyridine;iridium(3+) is CC(C)(c1ccc(-c2ccc(-c3cc(-c4[c-]cccc4)ncc3-c3ccccc3-c3cc(CCc4ccc(-c5[c-]cc(F)cc5F)nc4)cc(CCc4ccc(-c5[c-]cc(F)cc5F)nc4)c3)cc2)cc1)C(F)(F)F.[Ir+3].
What is the InChIKey of 5-[2-[3,5-bis[2-[6-(2,4-difluorobenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]phenyl]-2-phenyl-4-[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]pyridine;iridium(3+)?
The InChIKey is TYYQSTXZULKCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H45F7N3.Ir/c1-64(2,65(70,71)72)50-24-22-46(23-25-50)45-18-20-47(21-19-45)57-37-63(48-8-4-3-5-9-48)75-40-58(57)54-11-7-6-10-53(54)49-33-43(14-12-41-16-30-61(73-38-41)55-28-26-51(66)35-59(55)68)32-44(34-49)15-13-42-17-31-62(74-39-42)56-29-27-52(67)36-60(56)69;/h3-8,10-11,16-27,30-40H,12-15H2,1-2H3;/q-3;+3.
What are the key properties of 5-[2-[3,5-bis[2-[6-(2,4-difluorobenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]phenyl]-2-phenyl-4-[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]pyridine;iridium(3+)?
5-[2-[3,5-bis[2-[6-(2,4-difluorobenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]phenyl]-2-phenyl-4-[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]pyridine;iridium(3+) has a molecular weight of 1193.30 g/mol, XLogP of 16.91, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3,5-bis[2-[6-(2,4-difluorobenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]phenyl]-2-phenyl-4-[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]pyridine;iridium(3+) is sourced from PubChem (CID 165148237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).