1-fluoro-4-(3-iodophenoxy)benzene;2-[3-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C42H52B3F2IO8 — CID 157473837

IUPAC1-fluoro-4-(3-iodophenoxy)benzene;2-[3-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc(Oc3ccc(F)cc3)c2)OC1(C)C.Fc1ccc(Oc2cccc(I)c2)cc1
InChIInChI=1S/C18H20BFO3.C12H24B2O4.C12H8FIO/c1-17(2)18(3,4)23-19(22-17)13-6-5-7-16(12-13)21-15-10-8-14(20)9-11-15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;13-9-4-6-11(7-5-9)15-12-3-1-2-10(14)8-12/h5-12H,1-4H3;1-8H3;1-8H
InChIKeyBVIROPLYXIHXBC-UHFFFAOYSA-N
MW882.21 g/mol
LogP10.39
Rot. Bonds6

About 1-fluoro-4-(3-iodophenoxy)benzene;2-[3-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

1-fluoro-4-(3-iodophenoxy)benzene;2-[3-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 157473837) has the molecular formula C42H52B3F2IO8 and a molecular weight of 882.21 g/mol. Its IUPAC name is 1-fluoro-4-(3-iodophenoxy)benzene;2-[3-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name1-fluoro-4-(3-iodophenoxy)benzene;2-[3-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID157473837
Molecular FormulaC42H52B3F2IO8
Molecular Weight882.21 g/mol
Exact Mass882.30
IUPAC Name1-fluoro-4-(3-iodophenoxy)benzene;2-[3-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc(Oc3ccc(F)cc3)c2)OC1(C)C.Fc1ccc(Oc2cccc(I)c2)cc1
InChIInChI=1S/C18H20BFO3.C12H24B2O4.C12H8FIO/c1-17(2)18(3,4)23-19(22-17)13-6-5-7-16(12-13)21-15-10-8-14(20)9-11-15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;13-9-4-6-11(7-5-9)15-12-3-1-2-10(14)8-12/h5-12H,1-4H3;1-8H3;1-8H
InChIKeyBVIROPLYXIHXBC-UHFFFAOYSA-N
XLogP10.39
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.21
LogP ≤ 510.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-fluoro-4-(3-iodophenoxy)benzene;2-[3-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane with MolForge

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Related Compounds

2-[3-(4-chlorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 86681306
4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]benzaldehyde
CID 167740881
3-iodopyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine
CID 165101763
2,6-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine
CID 164751136
2-[3-(4-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 151259521
3-fluoro-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]aniline
CID 75487022
4,4,5,5-tetramethyl-2-[3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
CID 2760602
4,4,5,5-tetramethyl-2-(3-methylperoxyphenyl)-1,3,2-dioxaborolane
CID 2759578
1-iodo-3-[3-[4-(3-iodophenoxy)phenoxy]phenoxy]benzene
CID 22494556
2-[4-(4-fluorophenoxy)phenyl]-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane
CID 123902177
2-(3-ethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79661720
1-fluoro-3-(3-iodophenoxy)benzene
CID 118960389

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-(3-iodophenoxy)benzene;2-[3-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of 1-fluoro-4-(3-iodophenoxy)benzene;2-[3-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 157473837) is 1-fluoro-4-(3-iodophenoxy)benzene;2-[3-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 1-fluoro-4-(3-iodophenoxy)benzene;2-[3-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 1-fluoro-4-(3-iodophenoxy)benzene;2-[3-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc(Oc3ccc(F)cc3)c2)OC1(C)C.Fc1ccc(Oc2cccc(I)c2)cc1.
What is the InChIKey of 1-fluoro-4-(3-iodophenoxy)benzene;2-[3-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is BVIROPLYXIHXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BFO3.C12H24B2O4.C12H8FIO/c1-17(2)18(3,4)23-19(22-17)13-6-5-7-16(12-13)21-15-10-8-14(20)9-11-15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;13-9-4-6-11(7-5-9)15-12-3-1-2-10(14)8-12/h5-12H,1-4H3;1-8H3;1-8H.
What are the key properties of 1-fluoro-4-(3-iodophenoxy)benzene;2-[3-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
1-fluoro-4-(3-iodophenoxy)benzene;2-[3-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 882.21 g/mol, XLogP of 10.39, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-(3-iodophenoxy)benzene;2-[3-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 157473837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).