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

C31H19F4IrN3O4-2 — CID 59683864

IUPACbis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;3-prop-2-enoyloxypyridine-2-carboxylic acid
SMILESC=CC(=O)Oc1cccnc1C(=O)O.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir]
InChIInChI=1S/2C11H6F2N.C9H7NO4.Ir/c2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-2-7(11)14-6-4-3-5-10-8(6)9(12)13;/h2*1-4,6-7H;2-5H,1H2,(H,12,13);/q2*-1;;
InChIKeyJXDZHOPNWDHDNQ-UHFFFAOYSA-N
MW765.72 g/mol
LogP6.52
Rot. Bonds5

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

bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;3-prop-2-enoyloxypyridine-2-carboxylic acid (PubChem CID 59683864) has the molecular formula C31H19F4IrN3O4-2 and a molecular weight of 765.72 g/mol. Its IUPAC name is bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;3-prop-2-enoyloxypyridine-2-carboxylic acid.

Molecular Properties

Compound Namebis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;3-prop-2-enoyloxypyridine-2-carboxylic acid
PubChem CID59683864
Molecular FormulaC31H19F4IrN3O4-2
Molecular Weight765.72 g/mol
Exact Mass766.10
IUPAC Namebis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;3-prop-2-enoyloxypyridine-2-carboxylic acid
SMILESC=CC(=O)Oc1cccnc1C(=O)O.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir]
InChIInChI=1S/2C11H6F2N.C9H7NO4.Ir/c2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-2-7(11)14-6-4-3-5-10-8(6)9(12)13;/h2*1-4,6-7H;2-5H,1H2,(H,12,13);/q2*-1;;
InChIKeyJXDZHOPNWDHDNQ-UHFFFAOYSA-N
XLogP6.52
TPSA102.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.72
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;3-prop-2-enoyloxypyridine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-(Pyridine-2-carbonyloxy)pyridine-2-carboxylic acid
CID 54336415
5-(4-Ethenylphenoxy)pyridine-2-carboxylic acid;2-phenylpyridine;platinum
CID 21053270
CID 57610391
CID 57610391
Bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;3-pent-4-enoxypyridine-2-carboxylic acid
CID 57610395
Bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;3-pentoxypyridine-2-carboxylic acid
CID 57610401
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium;methanidyl 3-hydroxypyridine-2-carboxylate
CID 57610546
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium;3-methoxypyridine-2-carboxylic acid
CID 57711857
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium;3-[(3-methoxycarbonylphenyl)methoxy]pyridine-2-carboxylic acid
CID 57824257
2-(2,4-Dimethoxybenzene-6-id-1-yl)-4-methoxypyridine;iridium;pyridine-2-carboxylic acid
CID 57872587
2-(2,4-diphenoxybenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;platinum;pyridine-2-carboxylic acid
CID 57872905
2-(2,4-diphenoxybenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;pyridine-2-carboxylic acid
CID 57873067
2-(2,4-Difluorobenzene-6-id-1-yl)-4-methoxypyridine;platinum;pyridine-2-carboxylic acid
CID 57873299

Frequently Asked Questions

What is the IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;3-prop-2-enoyloxypyridine-2-carboxylic acid?
The IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;3-prop-2-enoyloxypyridine-2-carboxylic acid (CID 59683864) is bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;3-prop-2-enoyloxypyridine-2-carboxylic acid.
What is the SMILES notation for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;3-prop-2-enoyloxypyridine-2-carboxylic acid?
The canonical SMILES for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;3-prop-2-enoyloxypyridine-2-carboxylic acid is C=CC(=O)Oc1cccnc1C(=O)O.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir].
What is the InChIKey of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;3-prop-2-enoyloxypyridine-2-carboxylic acid?
The InChIKey is JXDZHOPNWDHDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H6F2N.C9H7NO4.Ir/c2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-2-7(11)14-6-4-3-5-10-8(6)9(12)13;/h2*1-4,6-7H;2-5H,1H2,(H,12,13);/q2*-1;;.
What are the key properties of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;3-prop-2-enoyloxypyridine-2-carboxylic acid?
bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;3-prop-2-enoyloxypyridine-2-carboxylic acid has a molecular weight of 765.72 g/mol, XLogP of 6.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;3-prop-2-enoyloxypyridine-2-carboxylic acid is sourced from PubChem (CID 59683864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).