tris(iridium);2-phenyl-3-phenylquinoxaline;tris(2-phenylpyridine);bis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline)

C97H59F12Ir3N9-6 — CID 162042358

IUPACtris(iridium);2-phenyl-3-phenylquinoxaline;tris(2-phenylpyridine);bis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline)
SMILESFC(F)(F)c1c[c-]c(-c2nc3ccccc3nc2-c2ccc(C(F)(F)F)cc2)cc1.FC(F)(F)c1c[c-]c(-c2nc3ccccc3nc2-c2ccc(C(F)(F)F)cc2)cc1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2nc1-c1ccccc1
InChIInChI=1S/2C22H11F6N2.C20H13N2.3C11H8N.3Ir/c2*23-21(24,25)15-9-5-13(6-10-15)19-20(30-18-4-2-1-3-17(18)29-19)14-7-11-16(12-8-14)22(26,27)28;1-3-9-15(10-4-1)19-20(16-11-5-2-6-12-16)22-18-14-8-7-13-17(18)21-19;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;/h2*1-7,9-12H;1-11,13-14H;3*1-6,8-9H;;;/q6*-1;;;
InChIKeyJVVJJKYAYRDAJI-UHFFFAOYSA-N
MW2155.23 g/mol
LogP26.01
Rot. Bonds9

About tris(iridium);2-phenyl-3-phenylquinoxaline;tris(2-phenylpyridine);bis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline)

tris(iridium);2-phenyl-3-phenylquinoxaline;tris(2-phenylpyridine);bis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline) (PubChem CID 162042358) has the molecular formula C97H59F12Ir3N9-6 and a molecular weight of 2155.23 g/mol. Its IUPAC name is tris(iridium);2-phenyl-3-phenylquinoxaline;tris(2-phenylpyridine);bis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline).

Molecular Properties

Compound Nametris(iridium);2-phenyl-3-phenylquinoxaline;tris(2-phenylpyridine);bis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline)
PubChem CID162042358
Molecular FormulaC97H59F12Ir3N9-6
Molecular Weight2155.23 g/mol
Exact Mass2156.36
IUPAC Nametris(iridium);2-phenyl-3-phenylquinoxaline;tris(2-phenylpyridine);bis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline)
SMILESFC(F)(F)c1c[c-]c(-c2nc3ccccc3nc2-c2ccc(C(F)(F)F)cc2)cc1.FC(F)(F)c1c[c-]c(-c2nc3ccccc3nc2-c2ccc(C(F)(F)F)cc2)cc1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2nc1-c1ccccc1
InChIInChI=1S/2C22H11F6N2.C20H13N2.3C11H8N.3Ir/c2*23-21(24,25)15-9-5-13(6-10-15)19-20(30-18-4-2-1-3-17(18)29-19)14-7-11-16(12-8-14)22(26,27)28;1-3-9-15(10-4-1)19-20(16-11-5-2-6-12-16)22-18-14-8-7-13-17(18)21-19;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;/h2*1-7,9-12H;1-11,13-14H;3*1-6,8-9H;;;/q6*-1;;;
InChIKeyJVVJJKYAYRDAJI-UHFFFAOYSA-N
XLogP26.01
TPSA116.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms121
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002155.23
LogP ≤ 526.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Delta-[ru(Bpy)2dppz]2+
CID 57336495
Bis(1,10-phenanthroline);quinoxalino[2,3-f][1,10]phenanthroline;ruthenium
CID 57339425
Bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;2-pyridin-2-ylpyridine
CID 170518302
Ru(II)(phen)2(phen-cyclam-Ni(II)
CID 16683885
Ru(II)(phen)2(phen-cyclam-Cu(II)
CID 16683886
Ru(II)(phen)2(phen-cyclam-Fe(III))
CID 16683887
Ru(II)(phen)2(phen-cyclam-Co(III)-Cl2)
CID 16683888
2,6-Dipyridin-2-ylpyridine;1,10-phenanthroline;ruthenium(2+)
CID 5289316
Bis(pyrazino[2,3-f]quinoxaline);quinoxalino[2,3-f][1,10]phenanthroline;ruthenium(2+)
CID 57261388
(Mu-11,11'-Bidipyrido[3,2-A:2',3'-C]phenazine-1kappa~2~n~4~,N~5~:2kappa~2~n~4'~,N~5'~)[tetrakis(1,10-Phenanthroline-Kappa~2~n~1~,N~10~)]diruthenium
CID 73010381
Bis(1,10-phenanthroline)platinum(II)
CID 162394466
Tetrakis(2,2'-Bipyridine-Kappa~2~n~1~,N~1'~)(Mu-Tetrapyrido[3,2-A:2',3'-C:3'',2''-H:2''',3'''-J]phenazine-1kappa~2~n~4~,N~5~:2kappa~2~n~13~,N~14~)diruthenium(4+) L Enantiomer
CID 71737795

Frequently Asked Questions

What is the IUPAC name of tris(iridium);2-phenyl-3-phenylquinoxaline;tris(2-phenylpyridine);bis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline)?
The IUPAC name of tris(iridium);2-phenyl-3-phenylquinoxaline;tris(2-phenylpyridine);bis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline) (CID 162042358) is tris(iridium);2-phenyl-3-phenylquinoxaline;tris(2-phenylpyridine);bis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline).
What is the SMILES notation for tris(iridium);2-phenyl-3-phenylquinoxaline;tris(2-phenylpyridine);bis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline)?
The canonical SMILES for tris(iridium);2-phenyl-3-phenylquinoxaline;tris(2-phenylpyridine);bis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline) is FC(F)(F)c1c[c-]c(-c2nc3ccccc3nc2-c2ccc(C(F)(F)F)cc2)cc1.FC(F)(F)c1c[c-]c(-c2nc3ccccc3nc2-c2ccc(C(F)(F)F)cc2)cc1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2nc1-c1ccccc1.
What is the InChIKey of tris(iridium);2-phenyl-3-phenylquinoxaline;tris(2-phenylpyridine);bis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline)?
The InChIKey is JVVJJKYAYRDAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H11F6N2.C20H13N2.3C11H8N.3Ir/c2*23-21(24,25)15-9-5-13(6-10-15)19-20(30-18-4-2-1-3-17(18)29-19)14-7-11-16(12-8-14)22(26,27)28;1-3-9-15(10-4-1)19-20(16-11-5-2-6-12-16)22-18-14-8-7-13-17(18)21-19;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;/h2*1-7,9-12H;1-11,13-14H;3*1-6,8-9H;;;/q6*-1;;;.
What are the key properties of tris(iridium);2-phenyl-3-phenylquinoxaline;tris(2-phenylpyridine);bis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline)?
tris(iridium);2-phenyl-3-phenylquinoxaline;tris(2-phenylpyridine);bis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline) has a molecular weight of 2155.23 g/mol, XLogP of 26.01, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(iridium);2-phenyl-3-phenylquinoxaline;tris(2-phenylpyridine);bis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline) is sourced from PubChem (CID 162042358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).