tris(2-(4-butylbenzene-6-id-1-yl)pyridine);1-(4-fluorobenzene-6-id-1-yl)isoquinoline;2-(4-fluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);iridium(3+);2-(2-phenylbenzene-6-id-1-yl)pyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine

C117H95F5Ir6N8-5 — CID 159552845

IUPACtris(2-(4-butylbenzene-6-id-1-yl)pyridine);1-(4-fluorobenzene-6-id-1-yl)isoquinoline;2-(4-fluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);iridium(3+);2-(2-phenylbenzene-6-id-1-yl)pyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
SMILESCCCCc1c[c-]c(-c2ccccn2)cc1.CCCCc1c[c-]c(-c2ccccn2)cc1.CCCCc1c[c-]c(-c2ccccn2)cc1.FC(F)(F)c1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2nccc3ccccc23)cc1.[Ir+3].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc(-c2ccccc2)ccc1-c1ccccn1.[c-]1cccc(-c2ccccc2)c1-c1ccccn1
InChIInChI=1S/2C17H12N.C15H9FN.3C15H16N.C12H7F3N.C11H7FN.6Ir/c1-2-8-14(9-3-1)15-10-4-5-11-16(15)17-12-6-7-13-18-17;1-2-6-14(7-3-1)15-9-11-16(12-10-15)17-8-4-5-13-18-17;16-13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-17-15;3*1-2-3-6-13-8-10-14(11-9-13)15-7-4-5-12-16-15;13-12(14,15)10-6-4-9(5-7-10)11-3-1-2-8-16-11;12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;;;;;;/h1-10,12-13H;1-11,13H;1-5,7-10H;3*4-5,7-10,12H,2-3,6H2,1H3;1-4,6-8H;1-4,6-8H;;;;;;/q8*-1;;;;;;+3
InChIKeyJGDRNNIKUHFVEM-UHFFFAOYSA-N
MW2861.39 g/mol
LogP30.19
Rot. Bonds19

About tris(2-(4-butylbenzene-6-id-1-yl)pyridine);1-(4-fluorobenzene-6-id-1-yl)isoquinoline;2-(4-fluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);iridium(3+);2-(2-phenylbenzene-6-id-1-yl)pyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine

tris(2-(4-butylbenzene-6-id-1-yl)pyridine);1-(4-fluorobenzene-6-id-1-yl)isoquinoline;2-(4-fluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);iridium(3+);2-(2-phenylbenzene-6-id-1-yl)pyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine (PubChem CID 159552845) has the molecular formula C117H95F5Ir6N8-5 and a molecular weight of 2861.39 g/mol. Its IUPAC name is tris(2-(4-butylbenzene-6-id-1-yl)pyridine);1-(4-fluorobenzene-6-id-1-yl)isoquinoline;2-(4-fluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);iridium(3+);2-(2-phenylbenzene-6-id-1-yl)pyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine.

Molecular Properties

Compound Nametris(2-(4-butylbenzene-6-id-1-yl)pyridine);1-(4-fluorobenzene-6-id-1-yl)isoquinoline;2-(4-fluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);iridium(3+);2-(2-phenylbenzene-6-id-1-yl)pyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
PubChem CID159552845
Molecular FormulaC117H95F5Ir6N8-5
Molecular Weight2861.39 g/mol
Exact Mass2864.54
IUPAC Nametris(2-(4-butylbenzene-6-id-1-yl)pyridine);1-(4-fluorobenzene-6-id-1-yl)isoquinoline;2-(4-fluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);iridium(3+);2-(2-phenylbenzene-6-id-1-yl)pyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
SMILESCCCCc1c[c-]c(-c2ccccn2)cc1.CCCCc1c[c-]c(-c2ccccn2)cc1.CCCCc1c[c-]c(-c2ccccn2)cc1.FC(F)(F)c1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2nccc3ccccc23)cc1.[Ir+3].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc(-c2ccccc2)ccc1-c1ccccn1.[c-]1cccc(-c2ccccc2)c1-c1ccccn1
InChIInChI=1S/2C17H12N.C15H9FN.3C15H16N.C12H7F3N.C11H7FN.6Ir/c1-2-8-14(9-3-1)15-10-4-5-11-16(15)17-12-6-7-13-18-17;1-2-6-14(7-3-1)15-9-11-16(12-10-15)17-8-4-5-13-18-17;16-13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-17-15;3*1-2-3-6-13-8-10-14(11-9-13)15-7-4-5-12-16-15;13-12(14,15)10-6-4-9(5-7-10)11-3-1-2-8-16-11;12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;;;;;;/h1-10,12-13H;1-11,13H;1-5,7-10H;3*4-5,7-10,12H,2-3,6H2,1H3;1-4,6-8H;1-4,6-8H;;;;;;/q8*-1;;;;;;+3
InChIKeyJGDRNNIKUHFVEM-UHFFFAOYSA-N
XLogP30.19
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms136
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002861.39
LogP ≤ 530.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tris(2-(4-butylbenzene-6-id-1-yl)pyridine);1-(4-fluorobenzene-6-id-1-yl)isoquinoline;2-(4-fluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);iridium(3+);2-(2-phenylbenzene-6-id-1-yl)pyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine with MolForge

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Related Compounds

(4,4'-Di-tert-butyl-2,2'-bipyridine)bis[3,5-difluoro-2-[5-trifluoromethyl-2-pyridinyl-kappaN)phenyl-kappaC]iridium(III) Hexafluorophosphate
CID 53260182
Tris(2-(4-n-hexylphenyl)quinoline))iridium(III)
CID 101136485
N,N,N',N'-tetrakis(1-isoquinolylmethyl)ethylenediamine
CID 57713064
(4,4'-Di-t-butyl-2,2'-bipyridine)bis[3,5-difluoro-2-[5-trifluoromethyl-2-pyridinyl-kN)phenyl-kC]iridium(III) hexafluorophosphate
CID 60147002
meso-Tetra (4-pyridyl) porphine-Ni(II)
CID 166593494
4,4'-Bis(trifluoromethyl)-2,2'-bipyridinebis(3,5-difluoro-2-(5-methyl-2-pyridinyl)phenyl) iridium(iii) hexafluorophosphate
CID 166604231
Tetrakis(2-(2,4-difluorophenyl)pyridine);bis(iridium);dichloride
CID 170996857
Benzene;hexakis(2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine);hexakis(copper(1+))
CID 139132391
6,6',6'',6'''-([1,1':3',1'':3'',1'''-Quaterphenyl]-2,2',2'',2'''-tetrayl)tetrakis(3-fluoropyridine)
CID 155908938
4-Tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium(3+);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 166444863
Bis(2-(2-fluorobenzene-6-id-1-yl)-5-methylpyridine);iridium(3+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate
CID 166446737
5,11,17-Tris[4,6-bis(trifluoromethyl)-3-pyridinyl]-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 168327420

Frequently Asked Questions

What is the IUPAC name of tris(2-(4-butylbenzene-6-id-1-yl)pyridine);1-(4-fluorobenzene-6-id-1-yl)isoquinoline;2-(4-fluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);iridium(3+);2-(2-phenylbenzene-6-id-1-yl)pyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
The IUPAC name of tris(2-(4-butylbenzene-6-id-1-yl)pyridine);1-(4-fluorobenzene-6-id-1-yl)isoquinoline;2-(4-fluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);iridium(3+);2-(2-phenylbenzene-6-id-1-yl)pyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine (CID 159552845) is tris(2-(4-butylbenzene-6-id-1-yl)pyridine);1-(4-fluorobenzene-6-id-1-yl)isoquinoline;2-(4-fluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);iridium(3+);2-(2-phenylbenzene-6-id-1-yl)pyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine.
What is the SMILES notation for tris(2-(4-butylbenzene-6-id-1-yl)pyridine);1-(4-fluorobenzene-6-id-1-yl)isoquinoline;2-(4-fluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);iridium(3+);2-(2-phenylbenzene-6-id-1-yl)pyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
The canonical SMILES for tris(2-(4-butylbenzene-6-id-1-yl)pyridine);1-(4-fluorobenzene-6-id-1-yl)isoquinoline;2-(4-fluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);iridium(3+);2-(2-phenylbenzene-6-id-1-yl)pyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine is CCCCc1c[c-]c(-c2ccccn2)cc1.CCCCc1c[c-]c(-c2ccccn2)cc1.CCCCc1c[c-]c(-c2ccccn2)cc1.FC(F)(F)c1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2nccc3ccccc23)cc1.[Ir+3].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc(-c2ccccc2)ccc1-c1ccccn1.[c-]1cccc(-c2ccccc2)c1-c1ccccn1.
What is the InChIKey of tris(2-(4-butylbenzene-6-id-1-yl)pyridine);1-(4-fluorobenzene-6-id-1-yl)isoquinoline;2-(4-fluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);iridium(3+);2-(2-phenylbenzene-6-id-1-yl)pyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
The InChIKey is JGDRNNIKUHFVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H12N.C15H9FN.3C15H16N.C12H7F3N.C11H7FN.6Ir/c1-2-8-14(9-3-1)15-10-4-5-11-16(15)17-12-6-7-13-18-17;1-2-6-14(7-3-1)15-9-11-16(12-10-15)17-8-4-5-13-18-17;16-13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-17-15;3*1-2-3-6-13-8-10-14(11-9-13)15-7-4-5-12-16-15;13-12(14,15)10-6-4-9(5-7-10)11-3-1-2-8-16-11;12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;;;;;;/h1-10,12-13H;1-11,13H;1-5,7-10H;3*4-5,7-10,12H,2-3,6H2,1H3;1-4,6-8H;1-4,6-8H;;;;;;/q8*-1;;;;;;+3.
What are the key properties of tris(2-(4-butylbenzene-6-id-1-yl)pyridine);1-(4-fluorobenzene-6-id-1-yl)isoquinoline;2-(4-fluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);iridium(3+);2-(2-phenylbenzene-6-id-1-yl)pyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
tris(2-(4-butylbenzene-6-id-1-yl)pyridine);1-(4-fluorobenzene-6-id-1-yl)isoquinoline;2-(4-fluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);iridium(3+);2-(2-phenylbenzene-6-id-1-yl)pyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine has a molecular weight of 2861.39 g/mol, XLogP of 30.19, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-(4-butylbenzene-6-id-1-yl)pyridine);1-(4-fluorobenzene-6-id-1-yl)isoquinoline;2-(4-fluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);iridium(3+);2-(2-phenylbenzene-6-id-1-yl)pyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 159552845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).