(2,3,4,5,6-pentafluorophenoxy)boronic acid;bis(tris(2-phenylpropan-2-yl)-λ3-iodane)

C60H68BF5I2O3 — CID 172788517

IUPAC(2,3,4,5,6-pentafluorophenoxy)boronic acid;bis(tris(2-phenylpropan-2-yl)-λ3-iodane)
SMILESCC(C)(c1ccccc1)I(C(C)(C)c1ccccc1)C(C)(C)c1ccccc1.CC(C)(c1ccccc1)I(C(C)(C)c1ccccc1)C(C)(C)c1ccccc1.OB(O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/2C27H33I.C6H2BF5O3/c2*1-25(2,22-16-10-7-11-17-22)28(26(3,4)23-18-12-8-13-19-23)27(5,6)24-20-14-9-15-21-24;8-1-2(9)4(11)6(15-7(13)14)5(12)3(1)10/h2*7-21H,1-6H3;13-14H
InChIKeyPFWLYONIBDBDPZ-UHFFFAOYSA-N
MW1196.81 g/mol
LogP17.33
Rot. Bonds14

About (2,3,4,5,6-pentafluorophenoxy)boronic acid;bis(tris(2-phenylpropan-2-yl)-λ3-iodane)

(2,3,4,5,6-pentafluorophenoxy)boronic acid;bis(tris(2-phenylpropan-2-yl)-λ3-iodane) (PubChem CID 172788517) has the molecular formula C60H68BF5I2O3 and a molecular weight of 1196.81 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenoxy)boronic acid;bis(tris(2-phenylpropan-2-yl)-λ3-iodane).

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenoxy)boronic acid;bis(tris(2-phenylpropan-2-yl)-λ3-iodane)
PubChem CID172788517
Molecular FormulaC60H68BF5I2O3
Molecular Weight1196.81 g/mol
Exact Mass1196.33
IUPAC Name(2,3,4,5,6-pentafluorophenoxy)boronic acid;bis(tris(2-phenylpropan-2-yl)-λ3-iodane)
SMILESCC(C)(c1ccccc1)I(C(C)(C)c1ccccc1)C(C)(C)c1ccccc1.CC(C)(c1ccccc1)I(C(C)(C)c1ccccc1)C(C)(C)c1ccccc1.OB(O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/2C27H33I.C6H2BF5O3/c2*1-25(2,22-16-10-7-11-17-22)28(26(3,4)23-18-12-8-13-19-23)27(5,6)24-20-14-9-15-21-24;8-1-2(9)4(11)6(15-7(13)14)5(12)3(1)10/h2*7-21H,1-6H3;13-14H
InChIKeyPFWLYONIBDBDPZ-UHFFFAOYSA-N
XLogP17.33
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001196.81
LogP ≤ 517.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenoxy)boronic acid;bis(tris(2-phenylpropan-2-yl)-λ3-iodane)?
The IUPAC name of (2,3,4,5,6-pentafluorophenoxy)boronic acid;bis(tris(2-phenylpropan-2-yl)-λ3-iodane) (CID 172788517) is (2,3,4,5,6-pentafluorophenoxy)boronic acid;bis(tris(2-phenylpropan-2-yl)-λ3-iodane).
What is the SMILES notation for (2,3,4,5,6-pentafluorophenoxy)boronic acid;bis(tris(2-phenylpropan-2-yl)-λ3-iodane)?
The canonical SMILES for (2,3,4,5,6-pentafluorophenoxy)boronic acid;bis(tris(2-phenylpropan-2-yl)-λ3-iodane) is CC(C)(c1ccccc1)I(C(C)(C)c1ccccc1)C(C)(C)c1ccccc1.CC(C)(c1ccccc1)I(C(C)(C)c1ccccc1)C(C)(C)c1ccccc1.OB(O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenoxy)boronic acid;bis(tris(2-phenylpropan-2-yl)-λ3-iodane)?
The InChIKey is PFWLYONIBDBDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H33I.C6H2BF5O3/c2*1-25(2,22-16-10-7-11-17-22)28(26(3,4)23-18-12-8-13-19-23)27(5,6)24-20-14-9-15-21-24;8-1-2(9)4(11)6(15-7(13)14)5(12)3(1)10/h2*7-21H,1-6H3;13-14H.
What are the key properties of (2,3,4,5,6-pentafluorophenoxy)boronic acid;bis(tris(2-phenylpropan-2-yl)-λ3-iodane)?
(2,3,4,5,6-pentafluorophenoxy)boronic acid;bis(tris(2-phenylpropan-2-yl)-λ3-iodane) has a molecular weight of 1196.81 g/mol, XLogP of 17.33, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenoxy)boronic acid;bis(tris(2-phenylpropan-2-yl)-λ3-iodane) is sourced from PubChem (CID 172788517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).