2-(3,5-difluorobenzene-6-id-1-yl)-4-methyl-5-pyridin-3-ylpyridine;iridium;2-phenylpyridine

C28H19F2IrN3-2 — CID 168822034

IUPAC2-(3,5-difluorobenzene-6-id-1-yl)-4-methyl-5-pyridin-3-ylpyridine;iridium;2-phenylpyridine
SMILESCc1cc(-c2[c-]c(F)cc(F)c2)ncc1-c1cccnc1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C17H11F2N2.C11H8N.Ir/c1-11-5-17(13-6-14(18)8-15(19)7-13)21-10-16(11)12-3-2-4-20-9-12;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;
InChIKeyMFBCCSCKNFNUJE-UHFFFAOYSA-N
MW627.69 g/mol
LogP6.74
Rot. Bonds3

About 2-(3,5-difluorobenzene-6-id-1-yl)-4-methyl-5-pyridin-3-ylpyridine;iridium;2-phenylpyridine

2-(3,5-difluorobenzene-6-id-1-yl)-4-methyl-5-pyridin-3-ylpyridine;iridium;2-phenylpyridine (PubChem CID 168822034) has the molecular formula C28H19F2IrN3-2 and a molecular weight of 627.69 g/mol. Its IUPAC name is 2-(3,5-difluorobenzene-6-id-1-yl)-4-methyl-5-pyridin-3-ylpyridine;iridium;2-phenylpyridine.

Molecular Properties

Compound Name2-(3,5-difluorobenzene-6-id-1-yl)-4-methyl-5-pyridin-3-ylpyridine;iridium;2-phenylpyridine
PubChem CID168822034
Molecular FormulaC28H19F2IrN3-2
Molecular Weight627.69 g/mol
Exact Mass628.12
IUPAC Name2-(3,5-difluorobenzene-6-id-1-yl)-4-methyl-5-pyridin-3-ylpyridine;iridium;2-phenylpyridine
SMILESCc1cc(-c2[c-]c(F)cc(F)c2)ncc1-c1cccnc1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C17H11F2N2.C11H8N.Ir/c1-11-5-17(13-6-14(18)8-15(19)7-13)21-10-16(11)12-3-2-4-20-9-12;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;
InChIKeyMFBCCSCKNFNUJE-UHFFFAOYSA-N
XLogP6.74
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.69
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3,5-difluorobenzene-6-id-1-yl)-4-methyl-5-pyridin-3-ylpyridine;iridium;2-phenylpyridine with MolForge

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Related Compounds

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-(4-fluorobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium;2-phenylpyridine
CID 168821649
iridium;4-methyl-5-phenyl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine;2-phenylpyridine
CID 168822016
iridium;methanol;4-methyl-5-phenyl-2-phenylpyridine
CID 58435106
iridium;2-(3-isocyanobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;2-phenylpyridine
CID 168821601
iridium;5-methyl-4-phenyl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine;2-phenylpyridine
CID 168821808
2-(3H-dibenzofuran-3-id-2-yl)pyridine;iridium;4-methyl-5-phenyl-2-phenylpyridine
CID 59500159
iridium;4-methyl-2-phenyl-5-pyridin-2-ylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine
CID 153412527
iridium;5-(2-methylphenyl)-2-phenylpyridine;2-phenylpyridine
CID 58435113
5-(4-fluorophenyl)-4-methyl-2-phenylpyridine;tris(iridium);4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;3-phenylisoquinoline;2-phenylpyridine;pyridine-2-carboxylic acid
CID 161412074
iridium;4-methyl-5-phenyl-2-phenylpyridine;2-methyl-6-phenylpyridine
CID 58435058

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluorobenzene-6-id-1-yl)-4-methyl-5-pyridin-3-ylpyridine;iridium;2-phenylpyridine?
The IUPAC name of 2-(3,5-difluorobenzene-6-id-1-yl)-4-methyl-5-pyridin-3-ylpyridine;iridium;2-phenylpyridine (CID 168822034) is 2-(3,5-difluorobenzene-6-id-1-yl)-4-methyl-5-pyridin-3-ylpyridine;iridium;2-phenylpyridine.
What is the SMILES notation for 2-(3,5-difluorobenzene-6-id-1-yl)-4-methyl-5-pyridin-3-ylpyridine;iridium;2-phenylpyridine?
The canonical SMILES for 2-(3,5-difluorobenzene-6-id-1-yl)-4-methyl-5-pyridin-3-ylpyridine;iridium;2-phenylpyridine is Cc1cc(-c2[c-]c(F)cc(F)c2)ncc1-c1cccnc1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 2-(3,5-difluorobenzene-6-id-1-yl)-4-methyl-5-pyridin-3-ylpyridine;iridium;2-phenylpyridine?
The InChIKey is MFBCCSCKNFNUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2N2.C11H8N.Ir/c1-11-5-17(13-6-14(18)8-15(19)7-13)21-10-16(11)12-3-2-4-20-9-12;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 2-(3,5-difluorobenzene-6-id-1-yl)-4-methyl-5-pyridin-3-ylpyridine;iridium;2-phenylpyridine?
2-(3,5-difluorobenzene-6-id-1-yl)-4-methyl-5-pyridin-3-ylpyridine;iridium;2-phenylpyridine has a molecular weight of 627.69 g/mol, XLogP of 6.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluorobenzene-6-id-1-yl)-4-methyl-5-pyridin-3-ylpyridine;iridium;2-phenylpyridine is sourced from PubChem (CID 168822034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).