iridium;5-methyl-4-phenyl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine;2-phenylpyridine

C29H19F3IrN2-2 — CID 168821808

IUPACiridium;5-methyl-4-phenyl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine;2-phenylpyridine
SMILESCc1cnc(-c2[c-]c(F)cc(F)c2F)cc1-c1ccccc1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C18H11F3N.C11H8N.Ir/c1-11-10-22-17(9-14(11)12-5-3-2-4-6-12)15-7-13(19)8-16(20)18(15)21;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-6,8-10H,1H3;1-6,8-9H;/q2*-1;
InChIKeyAHPFDHIANZBUJD-UHFFFAOYSA-N
MW644.70 g/mol
LogP7.49
Rot. Bonds3

About iridium;5-methyl-4-phenyl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine;2-phenylpyridine

iridium;5-methyl-4-phenyl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine;2-phenylpyridine (PubChem CID 168821808) has the molecular formula C29H19F3IrN2-2 and a molecular weight of 644.70 g/mol. Its IUPAC name is iridium;5-methyl-4-phenyl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine;2-phenylpyridine.

Molecular Properties

Compound Nameiridium;5-methyl-4-phenyl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine;2-phenylpyridine
PubChem CID168821808
Molecular FormulaC29H19F3IrN2-2
Molecular Weight644.70 g/mol
Exact Mass645.11
IUPAC Nameiridium;5-methyl-4-phenyl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine;2-phenylpyridine
SMILESCc1cnc(-c2[c-]c(F)cc(F)c2F)cc1-c1ccccc1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C18H11F3N.C11H8N.Ir/c1-11-10-22-17(9-14(11)12-5-3-2-4-6-12)15-7-13(19)8-16(20)18(15)21;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-6,8-10H,1H3;1-6,8-9H;/q2*-1;
InChIKeyAHPFDHIANZBUJD-UHFFFAOYSA-N
XLogP7.49
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.70
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

iridium;4-methyl-5-phenyl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine;2-phenylpyridine
CID 168822016
iridium;4-methyl-5-pyridin-3-yl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine;2-phenylpyridine
CID 168821958
iridium;4-methyl-5-phenyl-2-phenylpyridine;phenylbenzene;2-phenylpyridine
CID 164769072
2,3-diisocyano-4-(5-methyl-4-phenyl-2-pyridinyl)benzene-5-ide-1-carbonitrile;iridium;2-phenylpyridine
CID 168821652
2-(4-fluorobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium;2-phenylpyridine
CID 168821649
5,6,10,10b-tetrahydroimidazo[2,1-a]isoquinoline-1,10-diide;iridium(3+);5-methyl-4-phenyl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine
CID 168821564
2-(3,5-difluorobenzene-6-id-1-yl)-4-methyl-5-pyridin-3-ylpyridine;iridium;2-phenylpyridine
CID 168822034
iridium;3-isocyano-5-(5-methyl-4-phenyl-2-pyridinyl)benzene-6-ide-1-carbonitrile;2-phenylpyridine
CID 168821560
iridium;5-methyl-4-phenyl-2-phenylpyridine;4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine
CID 153412535
2-(2-fluorobenzene-6-id-1-yl)-3-phenylpyridine;iridium;2-phenylpyridine
CID 168822046
iridium;2-phenylpyridine;4-phenyl-2-(2,4,5-trifluorobenzene-6-id-1-yl)pyridine
CID 168821993
2-(2,5-difluorobenzene-6-id-1-yl)pyridine;iridium;4-phenyl-2-phenylpyridine
CID 168823015

Frequently Asked Questions

What is the IUPAC name of iridium;5-methyl-4-phenyl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine;2-phenylpyridine?
The IUPAC name of iridium;5-methyl-4-phenyl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine;2-phenylpyridine (CID 168821808) is iridium;5-methyl-4-phenyl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine;2-phenylpyridine.
What is the SMILES notation for iridium;5-methyl-4-phenyl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine;2-phenylpyridine?
The canonical SMILES for iridium;5-methyl-4-phenyl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine;2-phenylpyridine is Cc1cnc(-c2[c-]c(F)cc(F)c2F)cc1-c1ccccc1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium;5-methyl-4-phenyl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine;2-phenylpyridine?
The InChIKey is AHPFDHIANZBUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N.C11H8N.Ir/c1-11-10-22-17(9-14(11)12-5-3-2-4-6-12)15-7-13(19)8-16(20)18(15)21;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-6,8-10H,1H3;1-6,8-9H;/q2*-1;.
What are the key properties of iridium;5-methyl-4-phenyl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine;2-phenylpyridine?
iridium;5-methyl-4-phenyl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine;2-phenylpyridine has a molecular weight of 644.70 g/mol, XLogP of 7.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;5-methyl-4-phenyl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine;2-phenylpyridine is sourced from PubChem (CID 168821808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).