2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;2-phenylpyridine

C21H12F6IrN2-2 — CID 59005724

IUPAC2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;2-phenylpyridine
SMILESFC1(F)[C-]=C(c2ccccn2)C(F)(F)C1(F)F.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C11H8N.C10H4F6N.Ir/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;11-8(12)5-6(7-3-1-2-4-17-7)9(13,14)10(8,15)16;/h1-6,8-9H;1-4H;/q2*-1;
InChIKeyGKFQGTRQUWECDP-UHFFFAOYSA-N
MW598.55 g/mol
LogP5.73
Rot. Bonds2

About 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;2-phenylpyridine

2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;2-phenylpyridine (PubChem CID 59005724) has the molecular formula C21H12F6IrN2-2 and a molecular weight of 598.55 g/mol. Its IUPAC name is 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;2-phenylpyridine.

Molecular Properties

Compound Name2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;2-phenylpyridine
PubChem CID59005724
Molecular FormulaC21H12F6IrN2-2
Molecular Weight598.55 g/mol
Exact Mass599.05
IUPAC Name2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;2-phenylpyridine
SMILESFC1(F)[C-]=C(c2ccccn2)C(F)(F)C1(F)F.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C11H8N.C10H4F6N.Ir/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;11-8(12)5-6(7-3-1-2-4-17-7)9(13,14)10(8,15)16;/h1-6,8-9H;1-4H;/q2*-1;
InChIKeyGKFQGTRQUWECDP-UHFFFAOYSA-N
XLogP5.73
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.55
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Phenyl-5-[[5-(trifluoromethyl)pyridin-3-yl]methyl]pyridine
CID 73347616
2,2':6',2''-Terpyridine Platinum(Ii) Chloride
CID 444486
Iridium;tris(2-phenylpyridine)
CID 23386734
2,2'-Bipyridine; ((trifluoromethyl)sulfanyl)copper
CID 155885012
2,6-Bis(trifluoromethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine
CID 134847379
chloro(2,2':6',2''-terpyridine-kappa~3~N~1~,N~1'~,N~1''~)platinum(1+)
CID 4319701
Acetonitrile;2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;copper(1+)
CID 139136042
2-[(8S,9R)-1,1,1,2,2,3,3,4,4,5,5,6,6,11,11,12,12,13,13,14,14,15,15,16,16,16-hexacosafluoro-9-pyridin-2-ylhexadecan-8-yl]pyridine
CID 139157529
Tris[(2-(2-pyridinyl-KN)-5-(trifluoromethyl)phenyl-KC]iridium(III)
CID 156620958
fac-Ir(2-phenylpyridyl)3
CID 59117881
Carbanide;iridium;2-pyridin-2-ylpyridine;hydrate
CID 59154431
fac-[Ir(dFppy)3]
CID 60122419

Frequently Asked Questions

What is the IUPAC name of 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;2-phenylpyridine?
The IUPAC name of 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;2-phenylpyridine (CID 59005724) is 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;2-phenylpyridine.
What is the SMILES notation for 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;2-phenylpyridine?
The canonical SMILES for 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;2-phenylpyridine is FC1(F)[C-]=C(c2ccccn2)C(F)(F)C1(F)F.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;2-phenylpyridine?
The InChIKey is GKFQGTRQUWECDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N.C10H4F6N.Ir/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;11-8(12)5-6(7-3-1-2-4-17-7)9(13,14)10(8,15)16;/h1-6,8-9H;1-4H;/q2*-1;.
What are the key properties of 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;2-phenylpyridine?
2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;2-phenylpyridine has a molecular weight of 598.55 g/mol, XLogP of 5.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;iridium;2-phenylpyridine is sourced from PubChem (CID 59005724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).