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

C64H43F7IrN3 — CID 165149590

IUPAC5-[2-[3,5-bis[2-[6-(2,4-difluorobenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]-5-(3,3,3-trifluoropropyl)phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium(3+)
SMILESFc1c[c-]c(-c2ccc(CCc3cc(CCc4ccc(-c5[c-]cc(F)cc5F)nc4)cc(-c4ccc(CCC(F)(F)F)cc4-c4cnc(-c5[c-]cccc5)cc4-c4ccc(-c5ccccc5)cc4)c3)cn2)c(F)c1.[Ir+3]
InChIInChI=1S/C64H43F7N3.Ir/c65-51-22-25-54(59(67)35-51)61-27-16-42(38-72-61)11-13-44-31-45(14-12-43-17-28-62(73-39-43)55-26-23-52(66)36-60(55)68)33-50(32-44)53-24-15-41(29-30-64(69,70)71)34-57(53)58-40-74-63(49-9-5-2-6-10-49)37-56(58)48-20-18-47(19-21-48)46-7-3-1-4-8-46;/h1-9,15-24,27-28,31-40H,11-14,29-30H2;/q-3;+3
InChIKeyLKGAVOPLVUTCAT-UHFFFAOYSA-N
MW1179.27 g/mol
LogP16.56
Rot. Bonds15

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

5-[2-[3,5-bis[2-[6-(2,4-difluorobenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]-5-(3,3,3-trifluoropropyl)phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium(3+) (PubChem CID 165149590) has the molecular formula C64H43F7IrN3 and a molecular weight of 1179.27 g/mol. Its IUPAC name is 5-[2-[3,5-bis[2-[6-(2,4-difluorobenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]-5-(3,3,3-trifluoropropyl)phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium(3+).

Molecular Properties

Compound Name5-[2-[3,5-bis[2-[6-(2,4-difluorobenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]-5-(3,3,3-trifluoropropyl)phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium(3+)
PubChem CID165149590
Molecular FormulaC64H43F7IrN3
Molecular Weight1179.27 g/mol
Exact Mass1179.30
IUPAC Name5-[2-[3,5-bis[2-[6-(2,4-difluorobenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]-5-(3,3,3-trifluoropropyl)phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium(3+)
SMILESFc1c[c-]c(-c2ccc(CCc3cc(CCc4ccc(-c5[c-]cc(F)cc5F)nc4)cc(-c4ccc(CCC(F)(F)F)cc4-c4cnc(-c5[c-]cccc5)cc4-c4ccc(-c5ccccc5)cc4)c3)cn2)c(F)c1.[Ir+3]
InChIInChI=1S/C64H43F7N3.Ir/c65-51-22-25-54(59(67)35-51)61-27-16-42(38-72-61)11-13-44-31-45(14-12-43-17-28-62(73-39-43)55-26-23-52(66)36-60(55)68)33-50(32-44)53-24-15-41(29-30-64(69,70)71)34-57(53)58-40-74-63(49-9-5-2-6-10-49)37-56(58)48-20-18-47(19-21-48)46-7-3-1-4-8-46;/h1-9,15-24,27-28,31-40H,11-14,29-30H2;/q-3;+3
InChIKeyLKGAVOPLVUTCAT-UHFFFAOYSA-N
XLogP16.56
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001179.27
LogP ≤ 516.56
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]-5-(3,3,3-trifluoropropyl)phenyl]-2-phenyl-4-(4-phenylphenyl)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
1-[[2-(Trifluoromethyl)phenyl]methyl]-6-[1-[[2-(trifluoromethyl)phenyl]methyl]indol-6-yl]indole
CID 56851723
[Ir(dF[CF3]ppy)2(dtbbpy)]PF6
CID 60160592
2,2'-(4,4'-Bis(trifluoromethyl)-[1,1'-biphenyl]-2,2'-diyl)dipyridine
CID 101422913
2-[2-[2-Pyridin-2-yl-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]pyridine
CID 102287598
5-[2,2-Difluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl]-2,2-difluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 139037273
Manganese(2+);tris(2-pyridin-2-ylpyridine);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)
CID 139098886
[(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

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]-5-(3,3,3-trifluoropropyl)phenyl]-2-phenyl-4-(4-phenylphenyl)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]-5-(3,3,3-trifluoropropyl)phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium(3+) (CID 165149590) is 5-[2-[3,5-bis[2-[6-(2,4-difluorobenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]-5-(3,3,3-trifluoropropyl)phenyl]-2-phenyl-4-(4-phenylphenyl)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]-5-(3,3,3-trifluoropropyl)phenyl]-2-phenyl-4-(4-phenylphenyl)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]-5-(3,3,3-trifluoropropyl)phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium(3+) is Fc1c[c-]c(-c2ccc(CCc3cc(CCc4ccc(-c5[c-]cc(F)cc5F)nc4)cc(-c4ccc(CCC(F)(F)F)cc4-c4cnc(-c5[c-]cccc5)cc4-c4ccc(-c5ccccc5)cc4)c3)cn2)c(F)c1.[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]-5-(3,3,3-trifluoropropyl)phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium(3+)?
The InChIKey is LKGAVOPLVUTCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H43F7N3.Ir/c65-51-22-25-54(59(67)35-51)61-27-16-42(38-72-61)11-13-44-31-45(14-12-43-17-28-62(73-39-43)55-26-23-52(66)36-60(55)68)33-50(32-44)53-24-15-41(29-30-64(69,70)71)34-57(53)58-40-74-63(49-9-5-2-6-10-49)37-56(58)48-20-18-47(19-21-48)46-7-3-1-4-8-46;/h1-9,15-24,27-28,31-40H,11-14,29-30H2;/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]-5-(3,3,3-trifluoropropyl)phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium(3+)?
5-[2-[3,5-bis[2-[6-(2,4-difluorobenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]-5-(3,3,3-trifluoropropyl)phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium(3+) has a molecular weight of 1179.27 g/mol, XLogP of 16.56, 15 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]-5-(3,3,3-trifluoropropyl)phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium(3+) is sourced from PubChem (CID 165149590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).