iridium;3-phenyl-6-pyridin-3-yl-[1,2]oxazolo[4,5-c]pyridine;1-pyridin-2-yl-6,9-bis(trifluoromethyl)-2H-carbazol-2-ide

C36H19F6IrN5O-2 — CID 153492947

IUPACiridium;3-phenyl-6-pyridin-3-yl-[1,2]oxazolo[4,5-c]pyridine;1-pyridin-2-yl-6,9-bis(trifluoromethyl)-2H-carbazol-2-ide
SMILESFC(F)(F)c1ccc2c(c1)c1cc[c-]c(-c3ccccn3)c1n2C(F)(F)F.[Ir].[c-]1ccccc1-c1noc2cc(-c3cccnc3)ncc12
InChIInChI=1S/C19H9F6N2.C17H10N3O.Ir/c20-18(21,22)11-7-8-16-14(10-11)12-4-3-5-13(15-6-1-2-9-26-15)17(12)27(16)19(23,24)25;1-2-5-12(6-3-1)17-14-11-19-15(9-16(14)21-20-17)13-7-4-8-18-10-13;/h1-4,6-10H;1-5,7-11H;/q2*-1;
InChIKeyBPQZRCIMVOJXLI-UHFFFAOYSA-N
MW843.79 g/mol
LogP9.90
Rot. Bonds3

About iridium;3-phenyl-6-pyridin-3-yl-[1,2]oxazolo[4,5-c]pyridine;1-pyridin-2-yl-6,9-bis(trifluoromethyl)-2H-carbazol-2-ide

iridium;3-phenyl-6-pyridin-3-yl-[1,2]oxazolo[4,5-c]pyridine;1-pyridin-2-yl-6,9-bis(trifluoromethyl)-2H-carbazol-2-ide (PubChem CID 153492947) has the molecular formula C36H19F6IrN5O-2 and a molecular weight of 843.79 g/mol. Its IUPAC name is iridium;3-phenyl-6-pyridin-3-yl-[1,2]oxazolo[4,5-c]pyridine;1-pyridin-2-yl-6,9-bis(trifluoromethyl)-2H-carbazol-2-ide.

Molecular Properties

Compound Nameiridium;3-phenyl-6-pyridin-3-yl-[1,2]oxazolo[4,5-c]pyridine;1-pyridin-2-yl-6,9-bis(trifluoromethyl)-2H-carbazol-2-ide
PubChem CID153492947
Molecular FormulaC36H19F6IrN5O-2
Molecular Weight843.79 g/mol
Exact Mass844.11
IUPAC Nameiridium;3-phenyl-6-pyridin-3-yl-[1,2]oxazolo[4,5-c]pyridine;1-pyridin-2-yl-6,9-bis(trifluoromethyl)-2H-carbazol-2-ide
SMILESFC(F)(F)c1ccc2c(c1)c1cc[c-]c(-c3ccccn3)c1n2C(F)(F)F.[Ir].[c-]1ccccc1-c1noc2cc(-c3cccnc3)ncc12
InChIInChI=1S/C19H9F6N2.C17H10N3O.Ir/c20-18(21,22)11-7-8-16-14(10-11)12-4-3-5-13(15-6-1-2-9-26-15)17(12)27(16)19(23,24)25;1-2-5-12(6-3-1)17-14-11-19-15(9-16(14)21-20-17)13-7-4-8-18-10-13;/h1-4,6-10H;1-5,7-11H;/q2*-1;
InChIKeyBPQZRCIMVOJXLI-UHFFFAOYSA-N
XLogP9.90
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.79
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

iridium;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole;1-pyridin-2-yl-6,9-bis(trifluoromethyl)-2H-carbazol-2-ide
CID 153493050
1-(3,5-Dimethylbenzene-6-id-1-yl)isoquinoline;iridium;3-[3-(9-phenylcarbazol-3-yl)benzene-6-id-1-yl]-1,2-benzoxazole
CID 153492935
iridium;9-methyl-3-(2-phenyl-4-pyridinyl)carbazole;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole
CID 153492951
iridium;3-(2H-pyridin-2-id-3-yl)-[1,2]oxazolo[4,5-c]pyridine;2-(8-pyridin-3-yl-3H-dibenzoselenophen-3-id-4-yl)pyridine
CID 153492975
2-(5,5-dimethyl-8-pyridin-3-yl-3H-benzo[b][1]benzosilol-3-id-4-yl)pyridine;iridium;3-(2H-pyridin-2-id-3-yl)-[1,2]oxazolo[4,5-c]pyridine
CID 153492987
1-(4,5-dimethyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide;3-[3,5-di(propan-2-yl)benzene-6-id-1-yl]-1,2-benzoxazole;iridium
CID 153492995
iridium;5-methyl-1-phenylpyrido[4,3-b]indole;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole
CID 153493016
6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;iridium;3-phenyl-1,2-benzoxazole
CID 153493035
iridium;9-methyl-6-phenyl-1-pyridin-2-yl-2H-carbazol-2-ide;3-phenyl-[1,2]oxazolo[4,5-c]pyridine
CID 153493040
2-(3H-dibenzoselenophen-3-id-4-yl)-4-propan-2-ylpyridine;iridium;3-phenyl-[1,2]oxazolo[4,5-c]pyridine
CID 153493092

Frequently Asked Questions

What is the IUPAC name of iridium;3-phenyl-6-pyridin-3-yl-[1,2]oxazolo[4,5-c]pyridine;1-pyridin-2-yl-6,9-bis(trifluoromethyl)-2H-carbazol-2-ide?
The IUPAC name of iridium;3-phenyl-6-pyridin-3-yl-[1,2]oxazolo[4,5-c]pyridine;1-pyridin-2-yl-6,9-bis(trifluoromethyl)-2H-carbazol-2-ide (CID 153492947) is iridium;3-phenyl-6-pyridin-3-yl-[1,2]oxazolo[4,5-c]pyridine;1-pyridin-2-yl-6,9-bis(trifluoromethyl)-2H-carbazol-2-ide.
What is the SMILES notation for iridium;3-phenyl-6-pyridin-3-yl-[1,2]oxazolo[4,5-c]pyridine;1-pyridin-2-yl-6,9-bis(trifluoromethyl)-2H-carbazol-2-ide?
The canonical SMILES for iridium;3-phenyl-6-pyridin-3-yl-[1,2]oxazolo[4,5-c]pyridine;1-pyridin-2-yl-6,9-bis(trifluoromethyl)-2H-carbazol-2-ide is FC(F)(F)c1ccc2c(c1)c1cc[c-]c(-c3ccccn3)c1n2C(F)(F)F.[Ir].[c-]1ccccc1-c1noc2cc(-c3cccnc3)ncc12.
What is the InChIKey of iridium;3-phenyl-6-pyridin-3-yl-[1,2]oxazolo[4,5-c]pyridine;1-pyridin-2-yl-6,9-bis(trifluoromethyl)-2H-carbazol-2-ide?
The InChIKey is BPQZRCIMVOJXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9F6N2.C17H10N3O.Ir/c20-18(21,22)11-7-8-16-14(10-11)12-4-3-5-13(15-6-1-2-9-26-15)17(12)27(16)19(23,24)25;1-2-5-12(6-3-1)17-14-11-19-15(9-16(14)21-20-17)13-7-4-8-18-10-13;/h1-4,6-10H;1-5,7-11H;/q2*-1;.
What are the key properties of iridium;3-phenyl-6-pyridin-3-yl-[1,2]oxazolo[4,5-c]pyridine;1-pyridin-2-yl-6,9-bis(trifluoromethyl)-2H-carbazol-2-ide?
iridium;3-phenyl-6-pyridin-3-yl-[1,2]oxazolo[4,5-c]pyridine;1-pyridin-2-yl-6,9-bis(trifluoromethyl)-2H-carbazol-2-ide has a molecular weight of 843.79 g/mol, XLogP of 9.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;3-phenyl-6-pyridin-3-yl-[1,2]oxazolo[4,5-c]pyridine;1-pyridin-2-yl-6,9-bis(trifluoromethyl)-2H-carbazol-2-ide is sourced from PubChem (CID 153492947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).