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

C64H47F3IrN3 — CID 165148397

IUPAC5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-[4-[3-(3,3,3-trifluoropropyl)phenyl]phenyl]pyridine;iridium(3+)
SMILESFC(F)(F)CCc1cccc(-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/C64H47F3N3.Ir/c65-64(66,67)36-35-45-13-12-20-55(38-45)50-29-31-51(32-30-50)59-41-63(54-18-8-3-9-19-54)70-44-60(59)58-22-11-10-21-57(58)56-39-48(25-23-46-27-33-61(68-42-46)52-14-4-1-5-15-52)37-49(40-56)26-24-47-28-34-62(69-43-47)53-16-6-2-7-17-53;/h1-14,16,18,20-22,27-34,37-44H,23-26,35-36H2;/q-3;+3
InChIKeyVDRGSEJMHSFIOG-UHFFFAOYSA-N
MW1107.31 g/mol
LogP16.00
Rot. Bonds15

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

5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-[4-[3-(3,3,3-trifluoropropyl)phenyl]phenyl]pyridine;iridium(3+) (PubChem CID 165148397) has the molecular formula C64H47F3IrN3 and a molecular weight of 1107.31 g/mol. Its IUPAC name is 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-[4-[3-(3,3,3-trifluoropropyl)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-(3,3,3-trifluoropropyl)phenyl]phenyl]pyridine;iridium(3+)
PubChem CID165148397
Molecular FormulaC64H47F3IrN3
Molecular Weight1107.31 g/mol
Exact Mass1107.34
IUPAC Name5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-[4-[3-(3,3,3-trifluoropropyl)phenyl]phenyl]pyridine;iridium(3+)
SMILESFC(F)(F)CCc1cccc(-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/C64H47F3N3.Ir/c65-64(66,67)36-35-45-13-12-20-55(38-45)50-29-31-51(32-30-50)59-41-63(54-18-8-3-9-19-54)70-44-60(59)58-22-11-10-21-57(58)56-39-48(25-23-46-27-33-61(68-42-46)52-14-4-1-5-15-52)37-49(40-56)26-24-47-28-34-62(69-43-47)53-16-6-2-7-17-53;/h1-14,16,18,20-22,27-34,37-44H,23-26,35-36H2;/q-3;+3
InChIKeyVDRGSEJMHSFIOG-UHFFFAOYSA-N
XLogP16.00
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001107.31
LogP ≤ 516.00
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-(3,3,3-trifluoropropyl)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-(3,3,3-trifluoropropyl)phenyl]phenyl]pyridine;iridium(3+) (CID 165148397) is 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-[4-[3-(3,3,3-trifluoropropyl)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-(3,3,3-trifluoropropyl)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-(3,3,3-trifluoropropyl)phenyl]phenyl]pyridine;iridium(3+) is FC(F)(F)CCc1cccc(-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-(3,3,3-trifluoropropyl)phenyl]phenyl]pyridine;iridium(3+)?
The InChIKey is VDRGSEJMHSFIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H47F3N3.Ir/c65-64(66,67)36-35-45-13-12-20-55(38-45)50-29-31-51(32-30-50)59-41-63(54-18-8-3-9-19-54)70-44-60(59)58-22-11-10-21-57(58)56-39-48(25-23-46-27-33-61(68-42-46)52-14-4-1-5-15-52)37-49(40-56)26-24-47-28-34-62(69-43-47)53-16-6-2-7-17-53;/h1-14,16,18,20-22,27-34,37-44H,23-26,35-36H2;/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-(3,3,3-trifluoropropyl)phenyl]phenyl]pyridine;iridium(3+)?
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-[4-[3-(3,3,3-trifluoropropyl)phenyl]phenyl]pyridine;iridium(3+) has a molecular weight of 1107.31 g/mol, XLogP of 16.00, 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-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-[4-[3-(3,3,3-trifluoropropyl)phenyl]phenyl]pyridine;iridium(3+) is sourced from PubChem (CID 165148397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).