2-(4-fluorobenzene-6-id-1-yl)-4-(trifluoromethyl)pyridine;tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)isoquinoline;2-(4-methylbenzene-6-id-1-yl)quinoline;2-phenylquinoline

C59H40F4Ir4N4-4 — CID 157483462

IUPAC2-(4-fluorobenzene-6-id-1-yl)-4-(trifluoromethyl)pyridine;tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)isoquinoline;2-(4-methylbenzene-6-id-1-yl)quinoline;2-phenylquinoline
SMILESCc1c[c-]c(-c2ccc3ccccc3n2)cc1.Cc1c[c-]c(-c2nccc3ccccc23)cc1.Fc1c[c-]c(-c2cc(C(F)(F)F)ccn2)cc1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccc2ccccc2n1
InChIInChI=1S/2C16H12N.C15H10N.C12H6F4N.4Ir/c1-12-6-8-14(9-7-12)16-15-5-3-2-4-13(15)10-11-17-16;1-12-6-8-14(9-7-12)16-11-10-13-4-2-3-5-15(13)17-16;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;13-10-3-1-8(2-4-10)11-7-9(5-6-17-11)12(14,15)16;;;;/h2*2-8,10-11H,1H3;1-6,8-11H;1,3-7H;;;;/q4*-1;;;;
InChIKeyFDWJDFZZHOBWNP-UHFFFAOYSA-N
MW1649.86 g/mol
LogP15.42
Rot. Bonds4

About 2-(4-fluorobenzene-6-id-1-yl)-4-(trifluoromethyl)pyridine;tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)isoquinoline;2-(4-methylbenzene-6-id-1-yl)quinoline;2-phenylquinoline

2-(4-fluorobenzene-6-id-1-yl)-4-(trifluoromethyl)pyridine;tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)isoquinoline;2-(4-methylbenzene-6-id-1-yl)quinoline;2-phenylquinoline (PubChem CID 157483462) has the molecular formula C59H40F4Ir4N4-4 and a molecular weight of 1649.86 g/mol. Its IUPAC name is 2-(4-fluorobenzene-6-id-1-yl)-4-(trifluoromethyl)pyridine;tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)isoquinoline;2-(4-methylbenzene-6-id-1-yl)quinoline;2-phenylquinoline.

Molecular Properties

Compound Name2-(4-fluorobenzene-6-id-1-yl)-4-(trifluoromethyl)pyridine;tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)isoquinoline;2-(4-methylbenzene-6-id-1-yl)quinoline;2-phenylquinoline
PubChem CID157483462
Molecular FormulaC59H40F4Ir4N4-4
Molecular Weight1649.86 g/mol
Exact Mass1652.17
IUPAC Name2-(4-fluorobenzene-6-id-1-yl)-4-(trifluoromethyl)pyridine;tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)isoquinoline;2-(4-methylbenzene-6-id-1-yl)quinoline;2-phenylquinoline
SMILESCc1c[c-]c(-c2ccc3ccccc3n2)cc1.Cc1c[c-]c(-c2nccc3ccccc23)cc1.Fc1c[c-]c(-c2cc(C(F)(F)F)ccn2)cc1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccc2ccccc2n1
InChIInChI=1S/2C16H12N.C15H10N.C12H6F4N.4Ir/c1-12-6-8-14(9-7-12)16-15-5-3-2-4-13(15)10-11-17-16;1-12-6-8-14(9-7-12)16-11-10-13-4-2-3-5-15(13)17-16;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;13-10-3-1-8(2-4-10)11-7-9(5-6-17-11)12(14,15)16;;;;/h2*2-8,10-11H,1H3;1-6,8-11H;1,3-7H;;;;/q4*-1;;;;
InChIKeyFDWJDFZZHOBWNP-UHFFFAOYSA-N
XLogP15.42
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001649.86
LogP ≤ 515.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-4-(trifluoromethyl)pyridine;tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)isoquinoline;2-(4-methylbenzene-6-id-1-yl)quinoline;2-phenylquinoline?
The IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-4-(trifluoromethyl)pyridine;tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)isoquinoline;2-(4-methylbenzene-6-id-1-yl)quinoline;2-phenylquinoline (CID 157483462) is 2-(4-fluorobenzene-6-id-1-yl)-4-(trifluoromethyl)pyridine;tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)isoquinoline;2-(4-methylbenzene-6-id-1-yl)quinoline;2-phenylquinoline.
What is the SMILES notation for 2-(4-fluorobenzene-6-id-1-yl)-4-(trifluoromethyl)pyridine;tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)isoquinoline;2-(4-methylbenzene-6-id-1-yl)quinoline;2-phenylquinoline?
The canonical SMILES for 2-(4-fluorobenzene-6-id-1-yl)-4-(trifluoromethyl)pyridine;tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)isoquinoline;2-(4-methylbenzene-6-id-1-yl)quinoline;2-phenylquinoline is Cc1c[c-]c(-c2ccc3ccccc3n2)cc1.Cc1c[c-]c(-c2nccc3ccccc23)cc1.Fc1c[c-]c(-c2cc(C(F)(F)F)ccn2)cc1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccc2ccccc2n1.
What is the InChIKey of 2-(4-fluorobenzene-6-id-1-yl)-4-(trifluoromethyl)pyridine;tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)isoquinoline;2-(4-methylbenzene-6-id-1-yl)quinoline;2-phenylquinoline?
The InChIKey is FDWJDFZZHOBWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H12N.C15H10N.C12H6F4N.4Ir/c1-12-6-8-14(9-7-12)16-15-5-3-2-4-13(15)10-11-17-16;1-12-6-8-14(9-7-12)16-11-10-13-4-2-3-5-15(13)17-16;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;13-10-3-1-8(2-4-10)11-7-9(5-6-17-11)12(14,15)16;;;;/h2*2-8,10-11H,1H3;1-6,8-11H;1,3-7H;;;;/q4*-1;;;;.
What are the key properties of 2-(4-fluorobenzene-6-id-1-yl)-4-(trifluoromethyl)pyridine;tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)isoquinoline;2-(4-methylbenzene-6-id-1-yl)quinoline;2-phenylquinoline?
2-(4-fluorobenzene-6-id-1-yl)-4-(trifluoromethyl)pyridine;tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)isoquinoline;2-(4-methylbenzene-6-id-1-yl)quinoline;2-phenylquinoline has a molecular weight of 1649.86 g/mol, XLogP of 15.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorobenzene-6-id-1-yl)-4-(trifluoromethyl)pyridine;tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)isoquinoline;2-(4-methylbenzene-6-id-1-yl)quinoline;2-phenylquinoline is sourced from PubChem (CID 157483462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).