1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;iridium;(2E)-6-(2-methylpentan-3-yl)-2-(pyridin-2-ylmethylidene)-1,3-benzoxazol-3-ide

C27H26F6IrN3O2- — CID 58161915

IUPAC1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;iridium;(2E)-6-(2-methylpentan-3-yl)-2-(pyridin-2-ylmethylidene)-1,3-benzoxazol-3-ide
SMILESCCC(c1ccc2c(c1)O/C(=C/c1ccccn1)[N-]2)C(C)C.OC(c1ccccn1)(C(F)(F)F)C(F)(F)F.[Ir]
InChIInChI=1S/C19H21N2O.C8H5F6NO.Ir/c1-4-16(13(2)3)14-8-9-17-18(11-14)22-19(21-17)12-15-7-5-6-10-20-15;9-7(10,11)6(16,8(12,13)14)5-3-1-2-4-15-5;/h5-13,16H,4H2,1-3H3;1-4,16H;/q-1;;/b19-12+;;
InChIKeyNONKMKVGAWFAQI-SWFGUFHISA-N
MW730.73 g/mol
LogP8.02
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;iridium;(2E)-6-(2-methylpentan-3-yl)-2-(pyridin-2-ylmethylidene)-1,3-benzoxazol-3-ide

1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;iridium;(2E)-6-(2-methylpentan-3-yl)-2-(pyridin-2-ylmethylidene)-1,3-benzoxazol-3-ide (PubChem CID 58161915) has the molecular formula C27H26F6IrN3O2- and a molecular weight of 730.73 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;iridium;(2E)-6-(2-methylpentan-3-yl)-2-(pyridin-2-ylmethylidene)-1,3-benzoxazol-3-ide.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;iridium;(2E)-6-(2-methylpentan-3-yl)-2-(pyridin-2-ylmethylidene)-1,3-benzoxazol-3-ide
PubChem CID58161915
Molecular FormulaC27H26F6IrN3O2-
Molecular Weight730.73 g/mol
Exact Mass731.16
IUPAC Name1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;iridium;(2E)-6-(2-methylpentan-3-yl)-2-(pyridin-2-ylmethylidene)-1,3-benzoxazol-3-ide
SMILESCCC(c1ccc2c(c1)O/C(=C/c1ccccn1)[N-]2)C(C)C.OC(c1ccccn1)(C(F)(F)F)C(F)(F)F.[Ir]
InChIInChI=1S/C19H21N2O.C8H5F6NO.Ir/c1-4-16(13(2)3)14-8-9-17-18(11-14)22-19(21-17)12-15-7-5-6-10-20-15;9-7(10,11)6(16,8(12,13)14)5-3-1-2-4-15-5;/h5-13,16H,4H2,1-3H3;1-4,16H;/q-1;;/b19-12+;;
InChIKeyNONKMKVGAWFAQI-SWFGUFHISA-N
XLogP8.02
TPSA69.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.73
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;iridium;(2E)-6-(2-methylpentan-3-yl)-2-(pyridin-2-ylmethylidene)-1,3-benzoxazol-3-ide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;iridium;(2E)-6-(2-methylpentan-3-yl)-2-(pyridin-2-ylmethylidene)-1,3-benzoxazol-3-ide?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;iridium;(2E)-6-(2-methylpentan-3-yl)-2-(pyridin-2-ylmethylidene)-1,3-benzoxazol-3-ide (CID 58161915) is 1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;iridium;(2E)-6-(2-methylpentan-3-yl)-2-(pyridin-2-ylmethylidene)-1,3-benzoxazol-3-ide.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;iridium;(2E)-6-(2-methylpentan-3-yl)-2-(pyridin-2-ylmethylidene)-1,3-benzoxazol-3-ide?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;iridium;(2E)-6-(2-methylpentan-3-yl)-2-(pyridin-2-ylmethylidene)-1,3-benzoxazol-3-ide is CCC(c1ccc2c(c1)O/C(=C/c1ccccn1)[N-]2)C(C)C.OC(c1ccccn1)(C(F)(F)F)C(F)(F)F.[Ir].
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;iridium;(2E)-6-(2-methylpentan-3-yl)-2-(pyridin-2-ylmethylidene)-1,3-benzoxazol-3-ide?
The InChIKey is NONKMKVGAWFAQI-SWFGUFHISA-N. The full InChI is InChI=1S/C19H21N2O.C8H5F6NO.Ir/c1-4-16(13(2)3)14-8-9-17-18(11-14)22-19(21-17)12-15-7-5-6-10-20-15;9-7(10,11)6(16,8(12,13)14)5-3-1-2-4-15-5;/h5-13,16H,4H2,1-3H3;1-4,16H;/q-1;;/b19-12+;;.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;iridium;(2E)-6-(2-methylpentan-3-yl)-2-(pyridin-2-ylmethylidene)-1,3-benzoxazol-3-ide?
1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;iridium;(2E)-6-(2-methylpentan-3-yl)-2-(pyridin-2-ylmethylidene)-1,3-benzoxazol-3-ide has a molecular weight of 730.73 g/mol, XLogP of 8.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;iridium;(2E)-6-(2-methylpentan-3-yl)-2-(pyridin-2-ylmethylidene)-1,3-benzoxazol-3-ide is sourced from PubChem (CID 58161915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).