2-(4-fluorobenzene-6-id-1-yl)-4-(trifluoromethyl)pyridine;tetrakis(iridium);bis(1-phenylisoquinoline);3-phenylisoquinoline;tris(2-phenylpyridine)

C90H60F4Ir4N7-7 — CID 157332478

IUPAC2-(4-fluorobenzene-6-id-1-yl)-4-(trifluoromethyl)pyridine;tetrakis(iridium);bis(1-phenylisoquinoline);3-phenylisoquinoline;tris(2-phenylpyridine)
SMILESFc1c[c-]c(-c2cc(C(F)(F)F)ccn2)cc1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/3C15H10N.C12H6F4N.3C11H8N.4Ir/c2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;13-10-3-1-8(2-4-10)11-7-9(5-6-17-11)12(14,15)16;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;/h2*1-7,9-11H;1-6,8-11H;1,3-7H;3*1-6,8-9H;;;;/q7*-1;;;;
InChIKeyQODXXIFOQOAHDF-UHFFFAOYSA-N
MW2084.38 g/mol
LogP22.45
Rot. Bonds7

About 2-(4-fluorobenzene-6-id-1-yl)-4-(trifluoromethyl)pyridine;tetrakis(iridium);bis(1-phenylisoquinoline);3-phenylisoquinoline;tris(2-phenylpyridine)

2-(4-fluorobenzene-6-id-1-yl)-4-(trifluoromethyl)pyridine;tetrakis(iridium);bis(1-phenylisoquinoline);3-phenylisoquinoline;tris(2-phenylpyridine) (PubChem CID 157332478) has the molecular formula C90H60F4Ir4N7-7 and a molecular weight of 2084.38 g/mol. Its IUPAC name is 2-(4-fluorobenzene-6-id-1-yl)-4-(trifluoromethyl)pyridine;tetrakis(iridium);bis(1-phenylisoquinoline);3-phenylisoquinoline;tris(2-phenylpyridine).

Molecular Properties

Compound Name2-(4-fluorobenzene-6-id-1-yl)-4-(trifluoromethyl)pyridine;tetrakis(iridium);bis(1-phenylisoquinoline);3-phenylisoquinoline;tris(2-phenylpyridine)
PubChem CID157332478
Molecular FormulaC90H60F4Ir4N7-7
Molecular Weight2084.38 g/mol
Exact Mass2086.34
IUPAC Name2-(4-fluorobenzene-6-id-1-yl)-4-(trifluoromethyl)pyridine;tetrakis(iridium);bis(1-phenylisoquinoline);3-phenylisoquinoline;tris(2-phenylpyridine)
SMILESFc1c[c-]c(-c2cc(C(F)(F)F)ccn2)cc1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/3C15H10N.C12H6F4N.3C11H8N.4Ir/c2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;13-10-3-1-8(2-4-10)11-7-9(5-6-17-11)12(14,15)16;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;/h2*1-7,9-11H;1-6,8-11H;1,3-7H;3*1-6,8-9H;;;;/q7*-1;;;;
InChIKeyQODXXIFOQOAHDF-UHFFFAOYSA-N
XLogP22.45
TPSA90.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002084.38
LogP ≤ 522.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
Ru(II)(bpy)2(Mebpy-cyclam-Ni(II))
CID 16683889
Ru(II)(bpy)2(Mebpy-cyclam-Zn(II))
CID 16683890
Ru(II)(bpy)2(Mebpy-cyclam-Cu(II))
CID 16683891
Ru(II)(bpy)2(Mebpy-cyclam-Fe(III)-Cl2)
CID 16683892
Ru(II)(bpy)2(Mebpy-cyclam-Co(III)-Cl2)
CID 16683893
[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
Benzene;hexakis(2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine);hexakis(copper(1+))
CID 139132391
Trisilver;benzene;tris(2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine)
CID 139146332
Gross107 (Sudhakar)
CID 139174614

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-4-(trifluoromethyl)pyridine;tetrakis(iridium);bis(1-phenylisoquinoline);3-phenylisoquinoline;tris(2-phenylpyridine)?
The IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-4-(trifluoromethyl)pyridine;tetrakis(iridium);bis(1-phenylisoquinoline);3-phenylisoquinoline;tris(2-phenylpyridine) (CID 157332478) is 2-(4-fluorobenzene-6-id-1-yl)-4-(trifluoromethyl)pyridine;tetrakis(iridium);bis(1-phenylisoquinoline);3-phenylisoquinoline;tris(2-phenylpyridine).
What is the SMILES notation for 2-(4-fluorobenzene-6-id-1-yl)-4-(trifluoromethyl)pyridine;tetrakis(iridium);bis(1-phenylisoquinoline);3-phenylisoquinoline;tris(2-phenylpyridine)?
The canonical SMILES for 2-(4-fluorobenzene-6-id-1-yl)-4-(trifluoromethyl)pyridine;tetrakis(iridium);bis(1-phenylisoquinoline);3-phenylisoquinoline;tris(2-phenylpyridine) is Fc1c[c-]c(-c2cc(C(F)(F)F)ccn2)cc1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of 2-(4-fluorobenzene-6-id-1-yl)-4-(trifluoromethyl)pyridine;tetrakis(iridium);bis(1-phenylisoquinoline);3-phenylisoquinoline;tris(2-phenylpyridine)?
The InChIKey is QODXXIFOQOAHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C15H10N.C12H6F4N.3C11H8N.4Ir/c2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;13-10-3-1-8(2-4-10)11-7-9(5-6-17-11)12(14,15)16;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;/h2*1-7,9-11H;1-6,8-11H;1,3-7H;3*1-6,8-9H;;;;/q7*-1;;;;.
What are the key properties of 2-(4-fluorobenzene-6-id-1-yl)-4-(trifluoromethyl)pyridine;tetrakis(iridium);bis(1-phenylisoquinoline);3-phenylisoquinoline;tris(2-phenylpyridine)?
2-(4-fluorobenzene-6-id-1-yl)-4-(trifluoromethyl)pyridine;tetrakis(iridium);bis(1-phenylisoquinoline);3-phenylisoquinoline;tris(2-phenylpyridine) has a molecular weight of 2084.38 g/mol, XLogP of 22.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorobenzene-6-id-1-yl)-4-(trifluoromethyl)pyridine;tetrakis(iridium);bis(1-phenylisoquinoline);3-phenylisoquinoline;tris(2-phenylpyridine) is sourced from PubChem (CID 157332478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).