iridium;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole;1-pyridin-2-yl-6,9-bis(trifluoromethyl)-2H-carbazol-2-ide

C31H16F6IrN4O-2 — CID 153493050

IUPACiridium;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole;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-]1ncccc1-c1noc2ccccc12
InChIInChI=1S/C19H9F6N2.C12H7N2O.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;1-2-6-11-10(5-1)12(14-15-11)9-4-3-7-13-8-9;/h1-4,6-10H;1-7H;/q2*-1;
InChIKeyUZIOMTVVKPQMKM-UHFFFAOYSA-N
MW766.70 g/mol
LogP8.84
Rot. Bonds2

About iridium;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole;1-pyridin-2-yl-6,9-bis(trifluoromethyl)-2H-carbazol-2-ide

iridium;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole;1-pyridin-2-yl-6,9-bis(trifluoromethyl)-2H-carbazol-2-ide (PubChem CID 153493050) has the molecular formula C31H16F6IrN4O-2 and a molecular weight of 766.70 g/mol. Its IUPAC name is iridium;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole;1-pyridin-2-yl-6,9-bis(trifluoromethyl)-2H-carbazol-2-ide.

Molecular Properties

Compound Nameiridium;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole;1-pyridin-2-yl-6,9-bis(trifluoromethyl)-2H-carbazol-2-ide
PubChem CID153493050
Molecular FormulaC31H16F6IrN4O-2
Molecular Weight766.70 g/mol
Exact Mass767.09
IUPAC Nameiridium;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole;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-]1ncccc1-c1noc2ccccc12
InChIInChI=1S/C19H9F6N2.C12H7N2O.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;1-2-6-11-10(5-1)12(14-15-11)9-4-3-7-13-8-9;/h1-4,6-10H;1-7H;/q2*-1;
InChIKeyUZIOMTVVKPQMKM-UHFFFAOYSA-N
XLogP8.84
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.70
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-3-[1-[3-(5-fluoro-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole
CID 141745660
7-(4-Methyl-3-pyridinyl)-3-phenyl-1,2-benzoxazole
CID 71515497
3-(4-Fluorophenyl)-7-(4-methyl-3-pyridinyl)-1,2-benzoxazole
CID 71544317
6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(2-phenylethyl)indol-1-yl]-N-hydroxyhexanamide
CID 141736086
6-[3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)indol-1-yl]-N-hydroxyhexanamide
CID 141736087
7-[3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)indol-1-yl]-N-hydroxyheptanamide
CID 141736089
6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(4-fluorophenyl)methyl]indol-1-yl]-N-hydroxyhexanamide
CID 141736090
6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[2-(4-fluorophenyl)ethyl]indol-1-yl]-N-hydroxyhexanamide
CID 141736091
7-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(4-fluorophenyl)methyl]indol-1-yl]-N-hydroxyheptanamide
CID 141736095
7-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(3-methylphenyl)methyl]indol-1-yl]-N-hydroxyheptanamide
CID 141736097
7-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[2-(4-fluorophenyl)ethyl]indol-1-yl]-N-hydroxyheptanamide
CID 141736099
6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(3-methylphenyl)methyl]indol-1-yl]-N-hydroxyhexanamide
CID 141736100

Frequently Asked Questions

What is the IUPAC name of iridium;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole;1-pyridin-2-yl-6,9-bis(trifluoromethyl)-2H-carbazol-2-ide?
The IUPAC name of 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) is iridium;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole;1-pyridin-2-yl-6,9-bis(trifluoromethyl)-2H-carbazol-2-ide.
What is the SMILES notation for iridium;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole;1-pyridin-2-yl-6,9-bis(trifluoromethyl)-2H-carbazol-2-ide?
The canonical SMILES for iridium;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole;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-]1ncccc1-c1noc2ccccc12.
What is the InChIKey of iridium;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole;1-pyridin-2-yl-6,9-bis(trifluoromethyl)-2H-carbazol-2-ide?
The InChIKey is UZIOMTVVKPQMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9F6N2.C12H7N2O.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;1-2-6-11-10(5-1)12(14-15-11)9-4-3-7-13-8-9;/h1-4,6-10H;1-7H;/q2*-1;.
What are the key properties of iridium;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole;1-pyridin-2-yl-6,9-bis(trifluoromethyl)-2H-carbazol-2-ide?
iridium;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole;1-pyridin-2-yl-6,9-bis(trifluoromethyl)-2H-carbazol-2-ide has a molecular weight of 766.70 g/mol, XLogP of 8.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole;1-pyridin-2-yl-6,9-bis(trifluoromethyl)-2H-carbazol-2-ide is sourced from PubChem (CID 153493050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).