5-[2-[3,5-bis[4,4,5,5-tetrafluoro-2-(6-phenyl-3-pyridinyl)cyclohexyl]phenyl]phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium(3+)

C69H48F8IrN3 — CID 165148930

IUPAC5-[2-[3,5-bis[4,4,5,5-tetrafluoro-2-(6-phenyl-3-pyridinyl)cyclohexyl]phenyl]phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium(3+)
SMILESFC1(F)CC(c2ccc(-c3[c-]cccc3)nc2)C(c2cc(-c3ccccc3-c3cnc(-c4[c-]cccc4)cc3-c3ccc(-c4ccccc4)cc3)cc(C3CC(F)(F)C(F)(F)CC3c3ccc(-c4[c-]cccc4)nc3)c2)CC1(F)F.[Ir+3]
InChIInChI=1S/C69H48F8N3.Ir/c70-66(71)37-58(50-29-31-63(78-41-50)47-17-7-2-8-18-47)60(39-68(66,74)75)53-33-52(34-54(35-53)61-40-69(76,77)67(72,73)38-59(61)51-30-32-64(79-42-51)48-19-9-3-10-20-48)55-23-13-14-24-56(55)62-43-80-65(49-21-11-4-12-22-49)36-57(62)46-27-25-45(26-28-46)44-15-5-1-6-16-44;/h1-17,19,21,23-36,41-43,58-61H,37-40H2;/q-3;+3
InChIKeyKDCGTAXOXXWBCF-UHFFFAOYSA-N
MW1263.36 g/mol
LogP18.80
Rot. Bonds11

About 5-[2-[3,5-bis[4,4,5,5-tetrafluoro-2-(6-phenyl-3-pyridinyl)cyclohexyl]phenyl]phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium(3+)

5-[2-[3,5-bis[4,4,5,5-tetrafluoro-2-(6-phenyl-3-pyridinyl)cyclohexyl]phenyl]phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium(3+) (PubChem CID 165148930) has the molecular formula C69H48F8IrN3 and a molecular weight of 1263.36 g/mol. Its IUPAC name is 5-[2-[3,5-bis[4,4,5,5-tetrafluoro-2-(6-phenyl-3-pyridinyl)cyclohexyl]phenyl]phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium(3+).

Molecular Properties

Compound Name5-[2-[3,5-bis[4,4,5,5-tetrafluoro-2-(6-phenyl-3-pyridinyl)cyclohexyl]phenyl]phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium(3+)
PubChem CID165148930
Molecular FormulaC69H48F8IrN3
Molecular Weight1263.36 g/mol
Exact Mass1263.33
IUPAC Name5-[2-[3,5-bis[4,4,5,5-tetrafluoro-2-(6-phenyl-3-pyridinyl)cyclohexyl]phenyl]phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium(3+)
SMILESFC1(F)CC(c2ccc(-c3[c-]cccc3)nc2)C(c2cc(-c3ccccc3-c3cnc(-c4[c-]cccc4)cc3-c3ccc(-c4ccccc4)cc3)cc(C3CC(F)(F)C(F)(F)CC3c3ccc(-c4[c-]cccc4)nc3)c2)CC1(F)F.[Ir+3]
InChIInChI=1S/C69H48F8N3.Ir/c70-66(71)37-58(50-29-31-63(78-41-50)47-17-7-2-8-18-47)60(39-68(66,74)75)53-33-52(34-54(35-53)61-40-69(76,77)67(72,73)38-59(61)51-30-32-64(79-42-51)48-19-9-3-10-20-48)55-23-13-14-24-56(55)62-43-80-65(49-21-11-4-12-22-49)36-57(62)46-27-25-45(26-28-46)44-15-5-1-6-16-44;/h1-17,19,21,23-36,41-43,58-61H,37-40H2;/q-3;+3
InChIKeyKDCGTAXOXXWBCF-UHFFFAOYSA-N
XLogP18.80
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001263.36
LogP ≤ 518.80
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[4,4,5,5-tetrafluoro-2-(6-phenyl-3-pyridinyl)cyclohexyl]phenyl]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
[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
CID 139137964
CID 139137964
[(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
6,6',6'',6'''-([1,1':3',1'':3'',1'''-Quaterphenyl]-2,2',2'',2'''-tetrayl)tetrakis(3-fluoropyridine)
CID 155908938
2-(2'-(5-Fluoropyridin-2-yl)-2''-(pyridin-2-yl)-[1,1':3',1''-terphenyl]-2-yl)-3-methylpyridine
CID 155908953
6,6',6''-([1,1':3',1''-Terphenyl]-2,2',2''-triyl)tris(3-fluoropyridine)
CID 155908963

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3,5-bis[4,4,5,5-tetrafluoro-2-(6-phenyl-3-pyridinyl)cyclohexyl]phenyl]phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium(3+)?
The IUPAC name of 5-[2-[3,5-bis[4,4,5,5-tetrafluoro-2-(6-phenyl-3-pyridinyl)cyclohexyl]phenyl]phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium(3+) (CID 165148930) is 5-[2-[3,5-bis[4,4,5,5-tetrafluoro-2-(6-phenyl-3-pyridinyl)cyclohexyl]phenyl]phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium(3+).
What is the SMILES notation for 5-[2-[3,5-bis[4,4,5,5-tetrafluoro-2-(6-phenyl-3-pyridinyl)cyclohexyl]phenyl]phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium(3+)?
The canonical SMILES for 5-[2-[3,5-bis[4,4,5,5-tetrafluoro-2-(6-phenyl-3-pyridinyl)cyclohexyl]phenyl]phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium(3+) is FC1(F)CC(c2ccc(-c3[c-]cccc3)nc2)C(c2cc(-c3ccccc3-c3cnc(-c4[c-]cccc4)cc3-c3ccc(-c4ccccc4)cc3)cc(C3CC(F)(F)C(F)(F)CC3c3ccc(-c4[c-]cccc4)nc3)c2)CC1(F)F.[Ir+3].
What is the InChIKey of 5-[2-[3,5-bis[4,4,5,5-tetrafluoro-2-(6-phenyl-3-pyridinyl)cyclohexyl]phenyl]phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium(3+)?
The InChIKey is KDCGTAXOXXWBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H48F8N3.Ir/c70-66(71)37-58(50-29-31-63(78-41-50)47-17-7-2-8-18-47)60(39-68(66,74)75)53-33-52(34-54(35-53)61-40-69(76,77)67(72,73)38-59(61)51-30-32-64(79-42-51)48-19-9-3-10-20-48)55-23-13-14-24-56(55)62-43-80-65(49-21-11-4-12-22-49)36-57(62)46-27-25-45(26-28-46)44-15-5-1-6-16-44;/h1-17,19,21,23-36,41-43,58-61H,37-40H2;/q-3;+3.
What are the key properties of 5-[2-[3,5-bis[4,4,5,5-tetrafluoro-2-(6-phenyl-3-pyridinyl)cyclohexyl]phenyl]phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium(3+)?
5-[2-[3,5-bis[4,4,5,5-tetrafluoro-2-(6-phenyl-3-pyridinyl)cyclohexyl]phenyl]phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium(3+) has a molecular weight of 1263.36 g/mol, XLogP of 18.80, 11 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[4,4,5,5-tetrafluoro-2-(6-phenyl-3-pyridinyl)cyclohexyl]phenyl]phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium(3+) is sourced from PubChem (CID 165148930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).