3-chloro-2-[(3-deuterio-1,4-dimethyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(3-deuterio-1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(3-deuterio-1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine

C46H38B3Cl3N6O8 — CID 158646716

IUPAC3-chloro-2-[(3-deuterio-1,4-dimethyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(3-deuterio-1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(3-deuterio-1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine
SMILES[2H]C1OB(C)c2ccc(Oc3nc(C)c([N+]#[C-])cc3Cl)c(C)c21.[2H]C1OB(O)c2c(C)cc(Oc3nc(C)c([N+]#[C-])cc3Cl)cc21.[2H]C1OB(O)c2cc(C)c(Oc3nc(C)c([N+]#[C-])cc3Cl)cc21
InChIInChI=1S/C16H14BClN2O2.2C15H12BClN2O3/c1-9-11-8-21-17(3)12(11)5-6-15(9)22-16-13(18)7-14(19-4)10(2)20-16;1-8-4-11-10(7-21-16(11)20)5-14(8)22-15-12(17)6-13(18-3)9(2)19-15;1-8-4-11(5-10-7-21-16(20)14(8)10)22-15-12(17)6-13(18-3)9(2)19-15/h5-7H,8H2,1-3H3;2*4-6,20H,7H2,1-2H3/i8D;2*7D
InChIKeyIBBBSMGFJMZCGI-BEUIWRBGSA-N
MW944.66 g/mol
LogP9.88
Rot. Bonds6

About 3-chloro-2-[(3-deuterio-1,4-dimethyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(3-deuterio-1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(3-deuterio-1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine

3-chloro-2-[(3-deuterio-1,4-dimethyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(3-deuterio-1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(3-deuterio-1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine (PubChem CID 158646716) has the molecular formula C46H38B3Cl3N6O8 and a molecular weight of 944.66 g/mol. Its IUPAC name is 3-chloro-2-[(3-deuterio-1,4-dimethyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(3-deuterio-1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(3-deuterio-1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine.

Molecular Properties

Compound Name3-chloro-2-[(3-deuterio-1,4-dimethyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(3-deuterio-1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(3-deuterio-1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine
PubChem CID158646716
Molecular FormulaC46H38B3Cl3N6O8
Molecular Weight944.66 g/mol
Exact Mass943.23
IUPAC Name3-chloro-2-[(3-deuterio-1,4-dimethyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(3-deuterio-1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(3-deuterio-1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine
SMILES[2H]C1OB(C)c2ccc(Oc3nc(C)c([N+]#[C-])cc3Cl)c(C)c21.[2H]C1OB(O)c2c(C)cc(Oc3nc(C)c([N+]#[C-])cc3Cl)cc21.[2H]C1OB(O)c2cc(C)c(Oc3nc(C)c([N+]#[C-])cc3Cl)cc21
InChIInChI=1S/C16H14BClN2O2.2C15H12BClN2O3/c1-9-11-8-21-17(3)12(11)5-6-15(9)22-16-13(18)7-14(19-4)10(2)20-16;1-8-4-11-10(7-21-16(11)20)5-14(8)22-15-12(17)6-13(18-3)9(2)19-15;1-8-4-11(5-10-7-21-16(20)14(8)10)22-15-12(17)6-13(18-3)9(2)19-15/h5-7H,8H2,1-3H3;2*4-6,20H,7H2,1-2H3/i8D;2*7D
InChIKeyIBBBSMGFJMZCGI-BEUIWRBGSA-N
XLogP9.88
TPSA147.59 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500944.66
LogP ≤ 59.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-chloro-2-[(3-deuterio-1,4-dimethyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(3-deuterio-1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(3-deuterio-1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine with MolForge

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Related Compounds

3-chloro-2-[(1,4-dimethyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine
CID 158646718
3-chloro-2-[(3-deuterio-1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine
CID 58079881
3-chloro-2-[(3,3-dideuterio-1-hydroxy-6-methyl-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine
CID 58079982
3-chloro-2-[(3-deuterio-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(3,3-dideuterio-1-hydroxy-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;methane
CID 160779305
3,3-dideuterio-1-hydroxy-5-(4-isocyano-3,5-dimethylphenoxy)-6-methyl-2,1-benzoxaborole;3,3-dideuterio-1-hydroxy-5-(4-isocyano-3,5-dimethylphenoxy)-7-methyl-2,1-benzoxaborole;3,3-dideuterio-5-(4-isocyano-3,5-dimethylphenoxy)-1,4-dimethyl-2,1-benzoxaborole
CID 159266284
3-chloro-2-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine
CID 58080000
3-deuterio-1-hydroxy-5-(4-isocyano-3,5-dimethylphenoxy)-6-methyl-3H-2,1-benzoxaborole
CID 58080005
2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-3,6-dimethylpyridine
CID 58079907
3-deuterio-5-(4-isocyano-2,5-dimethylphenoxy)-1,6-dimethyl-3H-2,1-benzoxaborole
CID 159140365
2-[(1-hydroxy-4-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;2-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;6-[(1-hydroxy-4-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile;6-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile;6-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile;methane
CID 160965477
5-(4-isocyano-2,5-dimethylphenoxy)-1,4-dimethyl-3H-2,1-benzoxaborole
CID 58079890
3,3-dideuterio-1-hydroxy-5-(4-isocyano-3,5-dimethylphenoxy)-6-methyl-2,1-benzoxaborole
CID 58079984

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(3-deuterio-1,4-dimethyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(3-deuterio-1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(3-deuterio-1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine?
The IUPAC name of 3-chloro-2-[(3-deuterio-1,4-dimethyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(3-deuterio-1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(3-deuterio-1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine (CID 158646716) is 3-chloro-2-[(3-deuterio-1,4-dimethyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(3-deuterio-1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(3-deuterio-1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine.
What is the SMILES notation for 3-chloro-2-[(3-deuterio-1,4-dimethyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(3-deuterio-1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(3-deuterio-1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine?
The canonical SMILES for 3-chloro-2-[(3-deuterio-1,4-dimethyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(3-deuterio-1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(3-deuterio-1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine is [2H]C1OB(C)c2ccc(Oc3nc(C)c([N+]#[C-])cc3Cl)c(C)c21.[2H]C1OB(O)c2c(C)cc(Oc3nc(C)c([N+]#[C-])cc3Cl)cc21.[2H]C1OB(O)c2cc(C)c(Oc3nc(C)c([N+]#[C-])cc3Cl)cc21.
What is the InChIKey of 3-chloro-2-[(3-deuterio-1,4-dimethyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(3-deuterio-1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(3-deuterio-1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine?
The InChIKey is IBBBSMGFJMZCGI-BEUIWRBGSA-N. The full InChI is InChI=1S/C16H14BClN2O2.2C15H12BClN2O3/c1-9-11-8-21-17(3)12(11)5-6-15(9)22-16-13(18)7-14(19-4)10(2)20-16;1-8-4-11-10(7-21-16(11)20)5-14(8)22-15-12(17)6-13(18-3)9(2)19-15;1-8-4-11(5-10-7-21-16(20)14(8)10)22-15-12(17)6-13(18-3)9(2)19-15/h5-7H,8H2,1-3H3;2*4-6,20H,7H2,1-2H3/i8D;2*7D.
What are the key properties of 3-chloro-2-[(3-deuterio-1,4-dimethyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(3-deuterio-1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(3-deuterio-1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine?
3-chloro-2-[(3-deuterio-1,4-dimethyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(3-deuterio-1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(3-deuterio-1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine has a molecular weight of 944.66 g/mol, XLogP of 9.88, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(3-deuterio-1,4-dimethyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(3-deuterio-1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(3-deuterio-1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine is sourced from PubChem (CID 158646716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).