carbanide;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);pyridine-2-carboxylic acid

C29H20F4IrN3O2 — CID 59116209

IUPACcarbanide;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);pyridine-2-carboxylic acid
SMILESFc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.[CH3-].[Ir+3]
InChIInChI=1S/2C11H6F2N.C6H5NO2.CH3.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);1H3;/q2*-1;;-1;+3
InChIKeyRRUJVIIXQKNFSI-UHFFFAOYSA-N
MW710.71 g/mol
LogP6.88
Rot. Bonds3

About carbanide;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);pyridine-2-carboxylic acid

carbanide;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);pyridine-2-carboxylic acid (PubChem CID 59116209) has the molecular formula C29H20F4IrN3O2 and a molecular weight of 710.71 g/mol. Its IUPAC name is carbanide;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);pyridine-2-carboxylic acid.

Molecular Properties

Compound Namecarbanide;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);pyridine-2-carboxylic acid
PubChem CID59116209
Molecular FormulaC29H20F4IrN3O2
Molecular Weight710.71 g/mol
Exact Mass711.11
IUPAC Namecarbanide;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);pyridine-2-carboxylic acid
SMILESFc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.[CH3-].[Ir+3]
InChIInChI=1S/2C11H6F2N.C6H5NO2.CH3.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);1H3;/q2*-1;;-1;+3
InChIKeyRRUJVIIXQKNFSI-UHFFFAOYSA-N
XLogP6.88
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.71
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Chromium tripicolinate
CID 56840998
Chromium picolinate monohydrate
CID 22833491
Bis(2-(4,6-difluorophenyl)pyridinato-C2,N)(picolinato)iridium(III)
CID 71306701
tris(picolinato)manganese(II)
CID 163710
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
3,3'-Dibutyl-9,9'-spirobi[8-oxa-1$l^{5}-aza-9-plumbabicyclo[4.3.0]nona-1(6),2,4-triene]-7,7'-dione
CID 71594208

Frequently Asked Questions

What is the IUPAC name of carbanide;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);pyridine-2-carboxylic acid?
The IUPAC name of carbanide;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);pyridine-2-carboxylic acid (CID 59116209) is carbanide;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);pyridine-2-carboxylic acid.
What is the SMILES notation for carbanide;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);pyridine-2-carboxylic acid?
The canonical SMILES for carbanide;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);pyridine-2-carboxylic acid is Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.[CH3-].[Ir+3].
What is the InChIKey of carbanide;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);pyridine-2-carboxylic acid?
The InChIKey is RRUJVIIXQKNFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H6F2N.C6H5NO2.CH3.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);1H3;/q2*-1;;-1;+3.
What are the key properties of carbanide;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);pyridine-2-carboxylic acid?
carbanide;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);pyridine-2-carboxylic acid has a molecular weight of 710.71 g/mol, XLogP of 6.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);pyridine-2-carboxylic acid is sourced from PubChem (CID 59116209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).