2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;(2E)-2-(pyridin-2-ylmethylidene)-1,3-benzoxazol-3-ide

C24H16FIrN3O-2 — CID 21030468

IUPAC2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;(2E)-2-(pyridin-2-ylmethylidene)-1,3-benzoxazol-3-ide
SMILESC(=C1\[N-]c2ccccc2O1)\c1ccccn1.Fc1c[c-]c(-c2ccccn2)cc1.[Ir]
InChIInChI=1S/C13H9N2O.C11H7FN.Ir/c1-2-7-12-11(6-1)15-13(16-12)9-10-5-3-4-8-14-10;12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;/h1-9H;1-4,6-8H;/q2*-1;/b13-9+;;
InChIKeyQLDBGXWFFFIFOM-IGUOPLJTSA-N
MW573.63 g/mol
LogP6.16
Rot. Bonds2

About 2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;(2E)-2-(pyridin-2-ylmethylidene)-1,3-benzoxazol-3-ide

2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;(2E)-2-(pyridin-2-ylmethylidene)-1,3-benzoxazol-3-ide (PubChem CID 21030468) has the molecular formula C24H16FIrN3O-2 and a molecular weight of 573.63 g/mol. Its IUPAC name is 2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;(2E)-2-(pyridin-2-ylmethylidene)-1,3-benzoxazol-3-ide.

Molecular Properties

Compound Name2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;(2E)-2-(pyridin-2-ylmethylidene)-1,3-benzoxazol-3-ide
PubChem CID21030468
Molecular FormulaC24H16FIrN3O-2
Molecular Weight573.63 g/mol
Exact Mass574.09
IUPAC Name2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;(2E)-2-(pyridin-2-ylmethylidene)-1,3-benzoxazol-3-ide
SMILESC(=C1\[N-]c2ccccc2O1)\c1ccccn1.Fc1c[c-]c(-c2ccccn2)cc1.[Ir]
InChIInChI=1S/C13H9N2O.C11H7FN.Ir/c1-2-7-12-11(6-1)15-13(16-12)9-10-5-3-4-8-14-10;12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;/h1-9H;1-4,6-8H;/q2*-1;/b13-9+;;
InChIKeyQLDBGXWFFFIFOM-IGUOPLJTSA-N
XLogP6.16
TPSA49.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.63
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Piperazine, 1-(o-methoxyphenyl)-4-(2-(2-pyridyl)ethyl)-
CID 199286
3-methyl-2-[(1E,3E)-3-(1-methylquinolin-4(1H)-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium
CID 59853378
1-[[1-(2-Methoxyphenyl)pyrrol-2-yl]methyl]-4-methylpiperazine
CID 3627141
3-(2-Pyridin-2-ylethyl)-1,3-benzoxazol-2-one
CID 15154869
1-(2-Methoxyphenyl)-4-[[1-(2-methoxyphenyl)pyrrol-2-yl]methyl]piperazine
CID 44388885
1-(2-Methoxyphenyl)-4-[(1-phenylpyrrol-2-yl)methyl]piperazine
CID 44388909
Oxazole yellow, >=98% (HPLC)
CID 132939
Po-Pro-3
CID 10167704
Po-Pro-1
CID 10231869
Popo 3
CID 10307459
Trimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl]azanium
CID 53425816
Trimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azanium
CID 57140428

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;(2E)-2-(pyridin-2-ylmethylidene)-1,3-benzoxazol-3-ide?
The IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;(2E)-2-(pyridin-2-ylmethylidene)-1,3-benzoxazol-3-ide (CID 21030468) is 2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;(2E)-2-(pyridin-2-ylmethylidene)-1,3-benzoxazol-3-ide.
What is the SMILES notation for 2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;(2E)-2-(pyridin-2-ylmethylidene)-1,3-benzoxazol-3-ide?
The canonical SMILES for 2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;(2E)-2-(pyridin-2-ylmethylidene)-1,3-benzoxazol-3-ide is C(=C1\[N-]c2ccccc2O1)\c1ccccn1.Fc1c[c-]c(-c2ccccn2)cc1.[Ir].
What is the InChIKey of 2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;(2E)-2-(pyridin-2-ylmethylidene)-1,3-benzoxazol-3-ide?
The InChIKey is QLDBGXWFFFIFOM-IGUOPLJTSA-N. The full InChI is InChI=1S/C13H9N2O.C11H7FN.Ir/c1-2-7-12-11(6-1)15-13(16-12)9-10-5-3-4-8-14-10;12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;/h1-9H;1-4,6-8H;/q2*-1;/b13-9+;;.
What are the key properties of 2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;(2E)-2-(pyridin-2-ylmethylidene)-1,3-benzoxazol-3-ide?
2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;(2E)-2-(pyridin-2-ylmethylidene)-1,3-benzoxazol-3-ide has a molecular weight of 573.63 g/mol, XLogP of 6.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;(2E)-2-(pyridin-2-ylmethylidene)-1,3-benzoxazol-3-ide is sourced from PubChem (CID 21030468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).