bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;pyridine-2-carbonyloxidanium

C28H18F4IrN3O2- — CID 58420859

IUPACbis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;pyridine-2-carbonyloxidanium
SMILESFc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C([OH2+])c1ccccn1.[Ir]
InChIInChI=1S/2C11H6F2N.C6H5NO2.Ir/c2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;8-6(9)5-3-1-2-4-7-5;/h2*1-4,6-7H;1-4H,(H,8,9);/q2*-1;;/p+1
InChIKeyZNXYMQNTSZXWLG-UHFFFAOYSA-O
MW696.68 g/mol
LogP5.60
Rot. Bonds3

About bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;pyridine-2-carbonyloxidanium

bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;pyridine-2-carbonyloxidanium (PubChem CID 58420859) has the molecular formula C28H18F4IrN3O2- and a molecular weight of 696.68 g/mol. Its IUPAC name is bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;pyridine-2-carbonyloxidanium.

Molecular Properties

Compound Namebis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;pyridine-2-carbonyloxidanium
PubChem CID58420859
Molecular FormulaC28H18F4IrN3O2-
Molecular Weight696.68 g/mol
Exact Mass697.10
IUPAC Namebis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;pyridine-2-carbonyloxidanium
SMILESFc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C([OH2+])c1ccccn1.[Ir]
InChIInChI=1S/2C11H6F2N.C6H5NO2.Ir/c2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;8-6(9)5-3-1-2-4-7-5;/h2*1-4,6-7H;1-4H,(H,8,9);/q2*-1;;/p+1
InChIKeyZNXYMQNTSZXWLG-UHFFFAOYSA-O
XLogP5.60
TPSA78.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.68
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Chromium tripicolinate
CID 56840998
Bis(2-(4,6-difluorophenyl)pyridinato-C2,N)(picolinato)iridium(III)
CID 71306701
Chromium-picolinate
CID 625469
(SP-4-1)-Bis(2-pyridinecarboxylato-|EN1,|EO2)copper
CID 24182871
3,3'-Dibutyl-9,9'-spirobi[8-oxa-1$l^{5}-aza-9$l^{4}-cuprabicyclo[4.3.0]nona-1(6),2,4-triene]-7,7'-dione
CID 71594095
3,3'-Dibutyl-9,9'-spirobi[8-oxa-1$l^{5}-aza-9$l^{4}-cadmabicyclo[4.3.0]nona-1(6),2,4-triene]-7,7'-dione
CID 71594096
3,3'-Dibutyl-9,9'-spirobi[8-oxa-1$l^{5}-aza-9$l^{4}-zincabicyclo[4.3.0]nona-1(6),2,4-triene]-7,7'-dione
CID 71594097
3,3'-Dibutyl-9,9'-spirobi[8-oxa-1$l^{5}-aza-9$l^{4}-manganabicyclo[4.3.0]nona-1(6),2,4-triene]-7,7'-dione
CID 71594098
3,3'-Dibutyl-9,9'-spirobi[8-oxa-1$l^{5}-aza-9$l^{4}-ferrabicyclo[4.3.0]nona-1(6),2,4-triene]-7,7'-dione
CID 71594099
Tris(5-butylpyridine-2-carboxylic acid);iron
CID 91867238
Iridium(III) picolinate
CID 129737356
Chromium;tris(pyridine-2-carboxylic acid);hydrate
CID 129865579

Frequently Asked Questions

What is the IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;pyridine-2-carbonyloxidanium?
The IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;pyridine-2-carbonyloxidanium (CID 58420859) is bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;pyridine-2-carbonyloxidanium.
What is the SMILES notation for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;pyridine-2-carbonyloxidanium?
The canonical SMILES for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;pyridine-2-carbonyloxidanium is Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C([OH2+])c1ccccn1.[Ir].
What is the InChIKey of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;pyridine-2-carbonyloxidanium?
The InChIKey is ZNXYMQNTSZXWLG-UHFFFAOYSA-O. The full InChI is InChI=1S/2C11H6F2N.C6H5NO2.Ir/c2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;8-6(9)5-3-1-2-4-7-5;/h2*1-4,6-7H;1-4H,(H,8,9);/q2*-1;;/p+1.
What are the key properties of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;pyridine-2-carbonyloxidanium?
bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;pyridine-2-carbonyloxidanium has a molecular weight of 696.68 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;pyridine-2-carbonyloxidanium is sourced from PubChem (CID 58420859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).