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

C81H47F13IrN3 — CID 168768722

IUPAC2-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-5-[2-[3-[2-[6-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-4-methyl-3-pyridinyl]-1,1,2,2-tetrafluoroethyl]-5-[2-[6-(4-fluoro-3-phenylbenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]-1,1,2,2-tetrafluoroethyl]-4-methylpyridine;iridium(3+)
SMILESCc1cc(-c2[c-]cc(F)c(-c3ccccc3)c2F)ncc1C(F)(F)C(F)(F)c1cc(-c2ccccc2-c2cnc(-c3[c-]cc(F)c(-c4ccccc4)c3)cc2-c2ccc(-c3ccccc3)cc2)cc(C(F)(F)C(F)(F)c2cnc(-c3[c-]cc(F)c(-c4ccccc4)c3F)cc2C)c1.[Ir+3]
InChIInChI=1S/C81H47F13N3.Ir/c1-47-37-72(61-32-35-69(83)74(76(61)85)53-21-11-5-12-22-53)96-45-66(47)80(91,92)78(87,88)57-39-56(40-58(42-57)79(89,90)81(93,94)67-46-97-73(38-48(67)2)62-33-36-70(84)75(77(62)86)54-23-13-6-14-24-54)59-25-15-16-26-60(59)65-44-95-71(55-31-34-68(82)64(41-55)51-19-9-4-10-20-51)43-63(65)52-29-27-50(28-30-52)49-17-7-3-8-18-49;/h3-30,34-46H,1-2H3;/q-3;+3
InChIKeyPGWFTBCFUKLJMH-UHFFFAOYSA-N
MW1501.48 g/mol
LogP23.02
Rot. Bonds16

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

2-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-5-[2-[3-[2-[6-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-4-methyl-3-pyridinyl]-1,1,2,2-tetrafluoroethyl]-5-[2-[6-(4-fluoro-3-phenylbenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]-1,1,2,2-tetrafluoroethyl]-4-methylpyridine;iridium(3+) (PubChem CID 168768722) has the molecular formula C81H47F13IrN3 and a molecular weight of 1501.48 g/mol. Its IUPAC name is 2-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-5-[2-[3-[2-[6-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-4-methyl-3-pyridinyl]-1,1,2,2-tetrafluoroethyl]-5-[2-[6-(4-fluoro-3-phenylbenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]-1,1,2,2-tetrafluoroethyl]-4-methylpyridine;iridium(3+).

Molecular Properties

Compound Name2-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-5-[2-[3-[2-[6-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-4-methyl-3-pyridinyl]-1,1,2,2-tetrafluoroethyl]-5-[2-[6-(4-fluoro-3-phenylbenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]-1,1,2,2-tetrafluoroethyl]-4-methylpyridine;iridium(3+)
PubChem CID168768722
Molecular FormulaC81H47F13IrN3
Molecular Weight1501.48 g/mol
Exact Mass1501.32
IUPAC Name2-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-5-[2-[3-[2-[6-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-4-methyl-3-pyridinyl]-1,1,2,2-tetrafluoroethyl]-5-[2-[6-(4-fluoro-3-phenylbenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]-1,1,2,2-tetrafluoroethyl]-4-methylpyridine;iridium(3+)
SMILESCc1cc(-c2[c-]cc(F)c(-c3ccccc3)c2F)ncc1C(F)(F)C(F)(F)c1cc(-c2ccccc2-c2cnc(-c3[c-]cc(F)c(-c4ccccc4)c3)cc2-c2ccc(-c3ccccc3)cc2)cc(C(F)(F)C(F)(F)c2cnc(-c3[c-]cc(F)c(-c4ccccc4)c3F)cc2C)c1.[Ir+3]
InChIInChI=1S/C81H47F13N3.Ir/c1-47-37-72(61-32-35-69(83)74(76(61)85)53-21-11-5-12-22-53)96-45-66(47)80(91,92)78(87,88)57-39-56(40-58(42-57)79(89,90)81(93,94)67-46-97-73(38-48(67)2)62-33-36-70(84)75(77(62)86)54-23-13-6-14-24-54)59-25-15-16-26-60(59)65-44-95-71(55-31-34-68(82)64(41-55)51-19-9-4-10-20-51)43-63(65)52-29-27-50(28-30-52)49-17-7-3-8-18-49;/h3-30,34-46H,1-2H3;/q-3;+3
InChIKeyPGWFTBCFUKLJMH-UHFFFAOYSA-N
XLogP23.02
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001501.48
LogP ≤ 523.02
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 2-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-5-[2-[3-[2-[6-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-4-methyl-3-pyridinyl]-1,1,2,2-tetrafluoroethyl]-5-[2-[6-(4-fluoro-3-phenylbenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]-1,1,2,2-tetrafluoroethyl]-4-methylpyridine;iridium(3+) with MolForge

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Related Compounds

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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
Manganese(2+);tris(2-pyridin-2-ylpyridine);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)
CID 139098886
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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
6,6'-(4,4'-Di-tert-butyl-[1,1'-biphenyl]-2,2'-diyl)bis(3-(trifluoromethyl)pyridine)
CID 155908913
2-(4,4'-Di-tert-butyl-6'-(5-fluoropyridin-2-yl)-[1,1':3',1''-terphenyl]-2-yl)-3-fluoro-4-methylpyridine
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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-5-[2-[3-[2-[6-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-4-methyl-3-pyridinyl]-1,1,2,2-tetrafluoroethyl]-5-[2-[6-(4-fluoro-3-phenylbenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]-1,1,2,2-tetrafluoroethyl]-4-methylpyridine;iridium(3+)?
The IUPAC name of 2-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-5-[2-[3-[2-[6-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-4-methyl-3-pyridinyl]-1,1,2,2-tetrafluoroethyl]-5-[2-[6-(4-fluoro-3-phenylbenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]-1,1,2,2-tetrafluoroethyl]-4-methylpyridine;iridium(3+) (CID 168768722) is 2-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-5-[2-[3-[2-[6-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-4-methyl-3-pyridinyl]-1,1,2,2-tetrafluoroethyl]-5-[2-[6-(4-fluoro-3-phenylbenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]-1,1,2,2-tetrafluoroethyl]-4-methylpyridine;iridium(3+).
What is the SMILES notation for 2-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-5-[2-[3-[2-[6-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-4-methyl-3-pyridinyl]-1,1,2,2-tetrafluoroethyl]-5-[2-[6-(4-fluoro-3-phenylbenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]-1,1,2,2-tetrafluoroethyl]-4-methylpyridine;iridium(3+)?
The canonical SMILES for 2-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-5-[2-[3-[2-[6-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-4-methyl-3-pyridinyl]-1,1,2,2-tetrafluoroethyl]-5-[2-[6-(4-fluoro-3-phenylbenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]-1,1,2,2-tetrafluoroethyl]-4-methylpyridine;iridium(3+) is Cc1cc(-c2[c-]cc(F)c(-c3ccccc3)c2F)ncc1C(F)(F)C(F)(F)c1cc(-c2ccccc2-c2cnc(-c3[c-]cc(F)c(-c4ccccc4)c3)cc2-c2ccc(-c3ccccc3)cc2)cc(C(F)(F)C(F)(F)c2cnc(-c3[c-]cc(F)c(-c4ccccc4)c3F)cc2C)c1.[Ir+3].
What is the InChIKey of 2-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-5-[2-[3-[2-[6-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-4-methyl-3-pyridinyl]-1,1,2,2-tetrafluoroethyl]-5-[2-[6-(4-fluoro-3-phenylbenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]-1,1,2,2-tetrafluoroethyl]-4-methylpyridine;iridium(3+)?
The InChIKey is PGWFTBCFUKLJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H47F13N3.Ir/c1-47-37-72(61-32-35-69(83)74(76(61)85)53-21-11-5-12-22-53)96-45-66(47)80(91,92)78(87,88)57-39-56(40-58(42-57)79(89,90)81(93,94)67-46-97-73(38-48(67)2)62-33-36-70(84)75(77(62)86)54-23-13-6-14-24-54)59-25-15-16-26-60(59)65-44-95-71(55-31-34-68(82)64(41-55)51-19-9-4-10-20-51)43-63(65)52-29-27-50(28-30-52)49-17-7-3-8-18-49;/h3-30,34-46H,1-2H3;/q-3;+3.
What are the key properties of 2-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-5-[2-[3-[2-[6-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-4-methyl-3-pyridinyl]-1,1,2,2-tetrafluoroethyl]-5-[2-[6-(4-fluoro-3-phenylbenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]-1,1,2,2-tetrafluoroethyl]-4-methylpyridine;iridium(3+)?
2-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-5-[2-[3-[2-[6-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-4-methyl-3-pyridinyl]-1,1,2,2-tetrafluoroethyl]-5-[2-[6-(4-fluoro-3-phenylbenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]-1,1,2,2-tetrafluoroethyl]-4-methylpyridine;iridium(3+) has a molecular weight of 1501.48 g/mol, XLogP of 23.02, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-5-[2-[3-[2-[6-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-4-methyl-3-pyridinyl]-1,1,2,2-tetrafluoroethyl]-5-[2-[6-(4-fluoro-3-phenylbenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]-1,1,2,2-tetrafluoroethyl]-4-methylpyridine;iridium(3+) is sourced from PubChem (CID 168768722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).