5-[2-[3,5-bis[2-[6-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-1,1,2,2-tetrafluoroethyl]phenyl]phenyl]-2-(4-fluoro-3-phenylbenzene-6-id-1-yl)-4-(4-phenylphenyl)pyridine;iridium(3+)

C79H43F13IrN3 — CID 166565465

IUPAC5-[2-[3,5-bis[2-[6-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-1,1,2,2-tetrafluoroethyl]phenyl]phenyl]-2-(4-fluoro-3-phenylbenzene-6-id-1-yl)-4-(4-phenylphenyl)pyridine;iridium(3+)
SMILESFc1c[c-]c(-c2cc(-c3ccc(-c4ccccc4)cc3)c(-c3ccccc3-c3cc(C(F)(F)C(F)(F)c4ccc(-c5[c-]cc(F)c(-c6ccccc6)c5F)nc4)cc(C(F)(F)C(F)(F)c4ccc(-c5[c-]cc(F)c(-c6ccccc6)c5F)nc4)c3)cn2)cc1-c1ccccc1.[Ir+3]
InChIInChI=1S/C79H43F13N3.Ir/c80-66-34-29-53(41-64(66)49-17-7-2-8-18-49)71-43-63(50-27-25-48(26-28-50)47-15-5-1-6-16-47)65(46-95-71)60-24-14-13-23-59(60)54-39-57(78(89,90)76(85,86)55-30-37-69(93-44-55)61-32-35-67(81)72(74(61)83)51-19-9-3-10-20-51)42-58(40-54)79(91,92)77(87,88)56-31-38-70(94-45-56)62-33-36-68(82)73(75(62)84)52-21-11-4-12-22-52;/h1-28,30-31,34-46H;/q-3;+3
InChIKeyPRALKWYSFYBAQV-UHFFFAOYSA-N
MW1473.42 g/mol
LogP22.40
Rot. Bonds16

About 5-[2-[3,5-bis[2-[6-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-1,1,2,2-tetrafluoroethyl]phenyl]phenyl]-2-(4-fluoro-3-phenylbenzene-6-id-1-yl)-4-(4-phenylphenyl)pyridine;iridium(3+)

5-[2-[3,5-bis[2-[6-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-1,1,2,2-tetrafluoroethyl]phenyl]phenyl]-2-(4-fluoro-3-phenylbenzene-6-id-1-yl)-4-(4-phenylphenyl)pyridine;iridium(3+) (PubChem CID 166565465) has the molecular formula C79H43F13IrN3 and a molecular weight of 1473.42 g/mol. Its IUPAC name is 5-[2-[3,5-bis[2-[6-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-1,1,2,2-tetrafluoroethyl]phenyl]phenyl]-2-(4-fluoro-3-phenylbenzene-6-id-1-yl)-4-(4-phenylphenyl)pyridine;iridium(3+).

Molecular Properties

Compound Name5-[2-[3,5-bis[2-[6-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-1,1,2,2-tetrafluoroethyl]phenyl]phenyl]-2-(4-fluoro-3-phenylbenzene-6-id-1-yl)-4-(4-phenylphenyl)pyridine;iridium(3+)
PubChem CID166565465
Molecular FormulaC79H43F13IrN3
Molecular Weight1473.42 g/mol
Exact Mass1473.29
IUPAC Name5-[2-[3,5-bis[2-[6-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-1,1,2,2-tetrafluoroethyl]phenyl]phenyl]-2-(4-fluoro-3-phenylbenzene-6-id-1-yl)-4-(4-phenylphenyl)pyridine;iridium(3+)
SMILESFc1c[c-]c(-c2cc(-c3ccc(-c4ccccc4)cc3)c(-c3ccccc3-c3cc(C(F)(F)C(F)(F)c4ccc(-c5[c-]cc(F)c(-c6ccccc6)c5F)nc4)cc(C(F)(F)C(F)(F)c4ccc(-c5[c-]cc(F)c(-c6ccccc6)c5F)nc4)c3)cn2)cc1-c1ccccc1.[Ir+3]
InChIInChI=1S/C79H43F13N3.Ir/c80-66-34-29-53(41-64(66)49-17-7-2-8-18-49)71-43-63(50-27-25-48(26-28-50)47-15-5-1-6-16-47)65(46-95-71)60-24-14-13-23-59(60)54-39-57(78(89,90)76(85,86)55-30-37-69(93-44-55)61-32-35-67(81)72(74(61)83)51-19-9-3-10-20-51)42-58(40-54)79(91,92)77(87,88)56-31-38-70(94-45-56)62-33-36-68(82)73(75(62)84)52-21-11-4-12-22-52;/h1-28,30-31,34-46H;/q-3;+3
InChIKeyPRALKWYSFYBAQV-UHFFFAOYSA-N
XLogP22.40
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001473.42
LogP ≤ 522.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[2-[3,5-bis[2-[6-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-1,1,2,2-tetrafluoroethyl]phenyl]phenyl]-2-(4-fluoro-3-phenylbenzene-6-id-1-yl)-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
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
2-(4,4'-Di-tert-butyl-2'-(5-(trifluoromethyl)pyridin-2-yl)-[1,1'-biphenyl]-2-yl)-3-fluoro-4-methylpyridine
CID 155908906

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3,5-bis[2-[6-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-1,1,2,2-tetrafluoroethyl]phenyl]phenyl]-2-(4-fluoro-3-phenylbenzene-6-id-1-yl)-4-(4-phenylphenyl)pyridine;iridium(3+)?
The IUPAC name of 5-[2-[3,5-bis[2-[6-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-1,1,2,2-tetrafluoroethyl]phenyl]phenyl]-2-(4-fluoro-3-phenylbenzene-6-id-1-yl)-4-(4-phenylphenyl)pyridine;iridium(3+) (CID 166565465) is 5-[2-[3,5-bis[2-[6-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-1,1,2,2-tetrafluoroethyl]phenyl]phenyl]-2-(4-fluoro-3-phenylbenzene-6-id-1-yl)-4-(4-phenylphenyl)pyridine;iridium(3+).
What is the SMILES notation for 5-[2-[3,5-bis[2-[6-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-1,1,2,2-tetrafluoroethyl]phenyl]phenyl]-2-(4-fluoro-3-phenylbenzene-6-id-1-yl)-4-(4-phenylphenyl)pyridine;iridium(3+)?
The canonical SMILES for 5-[2-[3,5-bis[2-[6-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-1,1,2,2-tetrafluoroethyl]phenyl]phenyl]-2-(4-fluoro-3-phenylbenzene-6-id-1-yl)-4-(4-phenylphenyl)pyridine;iridium(3+) is Fc1c[c-]c(-c2cc(-c3ccc(-c4ccccc4)cc3)c(-c3ccccc3-c3cc(C(F)(F)C(F)(F)c4ccc(-c5[c-]cc(F)c(-c6ccccc6)c5F)nc4)cc(C(F)(F)C(F)(F)c4ccc(-c5[c-]cc(F)c(-c6ccccc6)c5F)nc4)c3)cn2)cc1-c1ccccc1.[Ir+3].
What is the InChIKey of 5-[2-[3,5-bis[2-[6-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-1,1,2,2-tetrafluoroethyl]phenyl]phenyl]-2-(4-fluoro-3-phenylbenzene-6-id-1-yl)-4-(4-phenylphenyl)pyridine;iridium(3+)?
The InChIKey is PRALKWYSFYBAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H43F13N3.Ir/c80-66-34-29-53(41-64(66)49-17-7-2-8-18-49)71-43-63(50-27-25-48(26-28-50)47-15-5-1-6-16-47)65(46-95-71)60-24-14-13-23-59(60)54-39-57(78(89,90)76(85,86)55-30-37-69(93-44-55)61-32-35-67(81)72(74(61)83)51-19-9-3-10-20-51)42-58(40-54)79(91,92)77(87,88)56-31-38-70(94-45-56)62-33-36-68(82)73(75(62)84)52-21-11-4-12-22-52;/h1-28,30-31,34-46H;/q-3;+3.
What are the key properties of 5-[2-[3,5-bis[2-[6-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-1,1,2,2-tetrafluoroethyl]phenyl]phenyl]-2-(4-fluoro-3-phenylbenzene-6-id-1-yl)-4-(4-phenylphenyl)pyridine;iridium(3+)?
5-[2-[3,5-bis[2-[6-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-1,1,2,2-tetrafluoroethyl]phenyl]phenyl]-2-(4-fluoro-3-phenylbenzene-6-id-1-yl)-4-(4-phenylphenyl)pyridine;iridium(3+) has a molecular weight of 1473.42 g/mol, XLogP of 22.40, 16 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-difluoro-3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-1,1,2,2-tetrafluoroethyl]phenyl]phenyl]-2-(4-fluoro-3-phenylbenzene-6-id-1-yl)-4-(4-phenylphenyl)pyridine;iridium(3+) is sourced from PubChem (CID 166565465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).