1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;iridium;2-[(E)-[6-(2-methylpentan-3-yl)-3H-1-benzofuran-3-id-2-ylidene]methyl]pyridine

C28H27F6IrN2O2- — CID 154612367

IUPAC1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;iridium;2-[(E)-[6-(2-methylpentan-3-yl)-3H-1-benzofuran-3-id-2-ylidene]methyl]pyridine
SMILESCCC(c1ccc2c(c1)O/C(=C/c1ccccn1)[CH-]2)C(C)C.OC(c1ccccn1)(C(F)(F)F)C(F)(F)F.[Ir]
InChIInChI=1S/C20H22NO.C8H5F6NO.Ir/c1-4-19(14(2)3)15-8-9-16-11-18(22-20(16)12-15)13-17-7-5-6-10-21-17;9-7(10,11)6(16,8(12,13)14)5-3-1-2-4-15-5;/h5-14,19H,4H2,1-3H3;1-4,16H;/q-1;;/b18-13+;;
InChIKeyOQFYCTAEYFSQJX-YWABOPJLSA-N
MW729.74 g/mol
LogP7.61
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;iridium;2-[(E)-[6-(2-methylpentan-3-yl)-3H-1-benzofuran-3-id-2-ylidene]methyl]pyridine

1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;iridium;2-[(E)-[6-(2-methylpentan-3-yl)-3H-1-benzofuran-3-id-2-ylidene]methyl]pyridine (PubChem CID 154612367) has the molecular formula C28H27F6IrN2O2- and a molecular weight of 729.74 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;iridium;2-[(E)-[6-(2-methylpentan-3-yl)-3H-1-benzofuran-3-id-2-ylidene]methyl]pyridine.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;iridium;2-[(E)-[6-(2-methylpentan-3-yl)-3H-1-benzofuran-3-id-2-ylidene]methyl]pyridine
PubChem CID154612367
Molecular FormulaC28H27F6IrN2O2-
Molecular Weight729.74 g/mol
Exact Mass730.16
IUPAC Name1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;iridium;2-[(E)-[6-(2-methylpentan-3-yl)-3H-1-benzofuran-3-id-2-ylidene]methyl]pyridine
SMILESCCC(c1ccc2c(c1)O/C(=C/c1ccccn1)[CH-]2)C(C)C.OC(c1ccccn1)(C(F)(F)F)C(F)(F)F.[Ir]
InChIInChI=1S/C20H22NO.C8H5F6NO.Ir/c1-4-19(14(2)3)15-8-9-16-11-18(22-20(16)12-15)13-17-7-5-6-10-21-17;9-7(10,11)6(16,8(12,13)14)5-3-1-2-4-15-5;/h5-14,19H,4H2,1-3H3;1-4,16H;/q-1;;/b18-13+;;
InChIKeyOQFYCTAEYFSQJX-YWABOPJLSA-N
XLogP7.61
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.74
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;iridium;2-[(E)-[6-(2-methylpentan-3-yl)-3H-1-benzofuran-3-id-2-ylidene]methyl]pyridine with MolForge

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Launch Full Analysis

Related Compounds

4-(2-Fluorophenyl)-1-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]piperidin-4-ol
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CID 122174318
1,1,1,3,3,3-Hexafluoro-2-[3-methoxy-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
CID 51035442
1,1,1,3,3,3-Hexafluoro-2-(2-isopropoxy-4'-((4-(pyridin-4-ylmethyl)piperazin-1-yl)methyl)-[1,1'-biphenyl]-4-yl)propan-2-ol
CID 53239824
2-[2-[2-Pyridin-2-yl-5-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)phenyl]pyridine
CID 57267052
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
1,1-Dipyridin-3-yl-2-pyrrolidin-1-yl-2-[2-(trifluoromethoxy)phenyl]ethanol
CID 66962964
3-{2-(3-Cyclopropyloxy-4-difluoromethoxyphenyl)-2-[2-(2-hydroxypropan-2-yl)5-pyridyl]ethyl}pyridine
CID 69615384
1-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 71167754
1,1,1,3,3,3-Hexafluoro-2-[4-[3-methoxy-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
CID 71470634
3-fluoro-5-[2-(pyridin-2-ylmethoxy)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]phenol
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2,2-Dimethyl-1-(pyridin-3-yl)-1-(5-(4-(trifluoromethoxy)-phenyl)pyridin-2-yl)propan-1-ol
CID 118431468

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;iridium;2-[(E)-[6-(2-methylpentan-3-yl)-3H-1-benzofuran-3-id-2-ylidene]methyl]pyridine?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;iridium;2-[(E)-[6-(2-methylpentan-3-yl)-3H-1-benzofuran-3-id-2-ylidene]methyl]pyridine (CID 154612367) is 1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;iridium;2-[(E)-[6-(2-methylpentan-3-yl)-3H-1-benzofuran-3-id-2-ylidene]methyl]pyridine.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;iridium;2-[(E)-[6-(2-methylpentan-3-yl)-3H-1-benzofuran-3-id-2-ylidene]methyl]pyridine?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;iridium;2-[(E)-[6-(2-methylpentan-3-yl)-3H-1-benzofuran-3-id-2-ylidene]methyl]pyridine is CCC(c1ccc2c(c1)O/C(=C/c1ccccn1)[CH-]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;2-[(E)-[6-(2-methylpentan-3-yl)-3H-1-benzofuran-3-id-2-ylidene]methyl]pyridine?
The InChIKey is OQFYCTAEYFSQJX-YWABOPJLSA-N. The full InChI is InChI=1S/C20H22NO.C8H5F6NO.Ir/c1-4-19(14(2)3)15-8-9-16-11-18(22-20(16)12-15)13-17-7-5-6-10-21-17;9-7(10,11)6(16,8(12,13)14)5-3-1-2-4-15-5;/h5-14,19H,4H2,1-3H3;1-4,16H;/q-1;;/b18-13+;;.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;iridium;2-[(E)-[6-(2-methylpentan-3-yl)-3H-1-benzofuran-3-id-2-ylidene]methyl]pyridine?
1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;iridium;2-[(E)-[6-(2-methylpentan-3-yl)-3H-1-benzofuran-3-id-2-ylidene]methyl]pyridine has a molecular weight of 729.74 g/mol, XLogP of 7.61, 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;2-[(E)-[6-(2-methylpentan-3-yl)-3H-1-benzofuran-3-id-2-ylidene]methyl]pyridine is sourced from PubChem (CID 154612367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).