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

C34H41B2IN2O6 — CID 165101763

IUPAC3-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
SMILESCC1(C)OB(c2cccc(O)c2)OC1(C)C.CC1(C)OB(c2cccc(Oc3cccnc3)c2)OC1(C)C.Ic1cccnc1
InChIInChI=1S/C17H20BNO3.C12H17BO3.C5H4IN/c1-16(2)17(3,4)22-18(21-16)13-7-5-8-14(11-13)20-15-9-6-10-19-12-15;1-11(2)12(3,4)16-13(15-11)9-6-5-7-10(14)8-9;6-5-2-1-3-7-4-5/h5-12H,1-4H3;5-8,14H,1-4H3;1-4H
InChIKeyYLIKQLRITAGSCU-UHFFFAOYSA-N
MW722.24 g/mol
LogP6.55
Rot. Bonds4

About 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

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 (PubChem CID 165101763) has the molecular formula C34H41B2IN2O6 and a molecular weight of 722.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID165101763
Molecular FormulaC34H41B2IN2O6
Molecular Weight722.24 g/mol
Exact Mass722.22
IUPAC Name3-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
SMILESCC1(C)OB(c2cccc(O)c2)OC1(C)C.CC1(C)OB(c2cccc(Oc3cccnc3)c2)OC1(C)C.Ic1cccnc1
InChIInChI=1S/C17H20BNO3.C12H17BO3.C5H4IN/c1-16(2)17(3,4)22-18(21-16)13-7-5-8-14(11-13)20-15-9-6-10-19-12-15;1-11(2)12(3,4)16-13(15-11)9-6-5-7-10(14)8-9;6-5-2-1-3-7-4-5/h5-12H,1-4H3;5-8,14H,1-4H3;1-4H
InChIKeyYLIKQLRITAGSCU-UHFFFAOYSA-N
XLogP6.55
TPSA92.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.24
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine
CID 164751136
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
2-[3-(4-chlorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 86681306
3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
CID 155691422
4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]benzaldehyde
CID 167740881
4,4,5,5-tetramethyl-2-(3-methylperoxyphenyl)-1,3,2-dioxaborolane
CID 2759578
3-iodobenzaldehyde;pyridin-3-ol;3-pyridin-3-yloxybenzaldehyde
CID 161288821
2-(3-ethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79661720
3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]pyridine
CID 171109786
4,4,5,5-tetramethyl-2-[3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
CID 2760602
2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-1-ol
CID 174054948
3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 59638589

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OB(c2cccc(O)c2)OC1(C)C.CC1(C)OB(c2cccc(Oc3cccnc3)c2)OC1(C)C.Ic1cccnc1.
What is the InChIKey of 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?
The InChIKey is YLIKQLRITAGSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BNO3.C12H17BO3.C5H4IN/c1-16(2)17(3,4)22-18(21-16)13-7-5-8-14(11-13)20-15-9-6-10-19-12-15;1-11(2)12(3,4)16-13(15-11)9-6-5-7-10(14)8-9;6-5-2-1-3-7-4-5/h5-12H,1-4H3;5-8,14H,1-4H3;1-4H.
What are the key properties of 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?
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 has a molecular weight of 722.24 g/mol, XLogP of 6.55, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165101763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).