5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-[4-[3-(trifluoromethyl)phenyl]phenyl]pyridine;iridium(3+)

C62H43F3IrN3 — CID 165148221

IUPAC5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-[4-[3-(trifluoromethyl)phenyl]phenyl]pyridine;iridium(3+)
SMILESFC(F)(F)c1cccc(-c2ccc(-c3cc(-c4[c-]cccc4)ncc3-c3ccccc3-c3cc(CCc4ccc(-c5[c-]cccc5)nc4)cc(CCc4ccc(-c5[c-]cccc5)nc4)c3)cc2)c1.[Ir+3]
InChIInChI=1S/C62H43F3N3.Ir/c63-62(64,65)54-20-12-19-52(38-54)47-29-31-48(32-30-47)57-39-61(51-17-8-3-9-18-51)68-42-58(57)56-22-11-10-21-55(56)53-36-45(25-23-43-27-33-59(66-40-43)49-13-4-1-5-14-49)35-46(37-53)26-24-44-28-34-60(67-41-44)50-15-6-2-7-16-50;/h1-13,15,17,19-22,27-42H,23-26H2;/q-3;+3
InChIKeyAHHXOJPSFJJHJV-UHFFFAOYSA-N
MW1079.26 g/mol
LogP15.53
Rot. Bonds13

About 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-[4-[3-(trifluoromethyl)phenyl]phenyl]pyridine;iridium(3+)

5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-[4-[3-(trifluoromethyl)phenyl]phenyl]pyridine;iridium(3+) (PubChem CID 165148221) has the molecular formula C62H43F3IrN3 and a molecular weight of 1079.26 g/mol. Its IUPAC name is 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-[4-[3-(trifluoromethyl)phenyl]phenyl]pyridine;iridium(3+).

Molecular Properties

Compound Name5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-[4-[3-(trifluoromethyl)phenyl]phenyl]pyridine;iridium(3+)
PubChem CID165148221
Molecular FormulaC62H43F3IrN3
Molecular Weight1079.26 g/mol
Exact Mass1079.30
IUPAC Name5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-[4-[3-(trifluoromethyl)phenyl]phenyl]pyridine;iridium(3+)
SMILESFC(F)(F)c1cccc(-c2ccc(-c3cc(-c4[c-]cccc4)ncc3-c3ccccc3-c3cc(CCc4ccc(-c5[c-]cccc5)nc4)cc(CCc4ccc(-c5[c-]cccc5)nc4)c3)cc2)c1.[Ir+3]
InChIInChI=1S/C62H43F3N3.Ir/c63-62(64,65)54-20-12-19-52(38-54)47-29-31-48(32-30-47)57-39-61(51-17-8-3-9-18-51)68-42-58(57)56-22-11-10-21-55(56)53-36-45(25-23-43-27-33-59(66-40-43)49-13-4-1-5-14-49)35-46(37-53)26-24-44-28-34-60(67-41-44)50-15-6-2-7-16-50;/h1-13,15,17,19-22,27-42H,23-26H2;/q-3;+3
InChIKeyAHHXOJPSFJJHJV-UHFFFAOYSA-N
XLogP15.53
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001079.26
LogP ≤ 515.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tris[2-(p-tolyl)pyridinium-1-yl] iridium(III)
CID 22283734
Iridium;tris(2-phenylpyridine)
CID 23386734
(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
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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-[4-[3-(trifluoromethyl)phenyl]phenyl]pyridine;iridium(3+)?
The IUPAC name of 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-[4-[3-(trifluoromethyl)phenyl]phenyl]pyridine;iridium(3+) (CID 165148221) is 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-[4-[3-(trifluoromethyl)phenyl]phenyl]pyridine;iridium(3+).
What is the SMILES notation for 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-[4-[3-(trifluoromethyl)phenyl]phenyl]pyridine;iridium(3+)?
The canonical SMILES for 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-[4-[3-(trifluoromethyl)phenyl]phenyl]pyridine;iridium(3+) is FC(F)(F)c1cccc(-c2ccc(-c3cc(-c4[c-]cccc4)ncc3-c3ccccc3-c3cc(CCc4ccc(-c5[c-]cccc5)nc4)cc(CCc4ccc(-c5[c-]cccc5)nc4)c3)cc2)c1.[Ir+3].
What is the InChIKey of 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-[4-[3-(trifluoromethyl)phenyl]phenyl]pyridine;iridium(3+)?
The InChIKey is AHHXOJPSFJJHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H43F3N3.Ir/c63-62(64,65)54-20-12-19-52(38-54)47-29-31-48(32-30-47)57-39-61(51-17-8-3-9-18-51)68-42-58(57)56-22-11-10-21-55(56)53-36-45(25-23-43-27-33-59(66-40-43)49-13-4-1-5-14-49)35-46(37-53)26-24-44-28-34-60(67-41-44)50-15-6-2-7-16-50;/h1-13,15,17,19-22,27-42H,23-26H2;/q-3;+3.
What are the key properties of 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-[4-[3-(trifluoromethyl)phenyl]phenyl]pyridine;iridium(3+)?
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-[4-[3-(trifluoromethyl)phenyl]phenyl]pyridine;iridium(3+) has a molecular weight of 1079.26 g/mol, XLogP of 15.53, 13 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-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-[4-[3-(trifluoromethyl)phenyl]phenyl]pyridine;iridium(3+) is sourced from PubChem (CID 165148221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).