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

C32H21F4IrN3O4-2 — CID 91866182

IUPACbis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;3-(2-methylprop-2-enoyloxy)pyridine-2-carboxylic acid
SMILESC=C(C)C(=O)Oc1cccnc1C(=O)O.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir]
InChIInChI=1S/2C11H6F2N.C10H9NO4.Ir/c2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-6(2)10(14)15-7-4-3-5-11-8(7)9(12)13;/h2*1-4,6-7H;3-5H,1H2,2H3,(H,12,13);/q2*-1;;
InChIKeyMSOLPRPGOQFLSB-UHFFFAOYSA-N
MW779.75 g/mol
LogP6.91
Rot. Bonds5

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

bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;3-(2-methylprop-2-enoyloxy)pyridine-2-carboxylic acid (PubChem CID 91866182) has the molecular formula C32H21F4IrN3O4-2 and a molecular weight of 779.75 g/mol. Its IUPAC name is bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;3-(2-methylprop-2-enoyloxy)pyridine-2-carboxylic acid.

Molecular Properties

Compound Namebis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;3-(2-methylprop-2-enoyloxy)pyridine-2-carboxylic acid
PubChem CID91866182
Molecular FormulaC32H21F4IrN3O4-2
Molecular Weight779.75 g/mol
Exact Mass780.11
IUPAC Namebis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;3-(2-methylprop-2-enoyloxy)pyridine-2-carboxylic acid
SMILESC=C(C)C(=O)Oc1cccnc1C(=O)O.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir]
InChIInChI=1S/2C11H6F2N.C10H9NO4.Ir/c2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-6(2)10(14)15-7-4-3-5-11-8(7)9(12)13;/h2*1-4,6-7H;3-5H,1H2,2H3,(H,12,13);/q2*-1;;
InChIKeyMSOLPRPGOQFLSB-UHFFFAOYSA-N
XLogP6.91
TPSA102.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.75
LogP ≤ 56.91
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'}

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Related Compounds

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
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium;3-(2-methylprop-2-enoyloxy)pyridine-2-carboxylic acid
CID 57958059
3-(6-Hydroxyhexoxy)pyridine-2-carboxylic acid;iridium;bis(2-phenylpyridine)
CID 58352533

Frequently Asked Questions

What is the IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;3-(2-methylprop-2-enoyloxy)pyridine-2-carboxylic acid?
The IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;3-(2-methylprop-2-enoyloxy)pyridine-2-carboxylic acid (CID 91866182) is bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;3-(2-methylprop-2-enoyloxy)pyridine-2-carboxylic acid.
What is the SMILES notation for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;3-(2-methylprop-2-enoyloxy)pyridine-2-carboxylic acid?
The canonical SMILES for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;3-(2-methylprop-2-enoyloxy)pyridine-2-carboxylic acid is C=C(C)C(=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-(2-methylprop-2-enoyloxy)pyridine-2-carboxylic acid?
The InChIKey is MSOLPRPGOQFLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H6F2N.C10H9NO4.Ir/c2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-6(2)10(14)15-7-4-3-5-11-8(7)9(12)13;/h2*1-4,6-7H;3-5H,1H2,2H3,(H,12,13);/q2*-1;;.
What are the key properties of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;3-(2-methylprop-2-enoyloxy)pyridine-2-carboxylic acid?
bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;3-(2-methylprop-2-enoyloxy)pyridine-2-carboxylic acid has a molecular weight of 779.75 g/mol, XLogP of 6.91, 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-(2-methylprop-2-enoyloxy)pyridine-2-carboxylic acid is sourced from PubChem (CID 91866182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).