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

C52H50B3N3O8 — CID 159266284

IUPAC3,3-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
SMILES[2H]C1([2H])OB(C)c2ccc(Oc3cc(C)c([N+]#[C-])c(C)c3)c(C)c21.[2H]C1([2H])OB(O)c2c(C)cc(Oc3cc(C)c([N+]#[C-])c(C)c3)cc21.[2H]C1([2H])OB(O)c2cc(C)c(Oc3cc(C)c([N+]#[C-])c(C)c3)cc21
InChIInChI=1S/C18H18BNO2.2C17H16BNO3/c1-11-8-14(9-12(2)18(11)20-5)22-17-7-6-16-15(13(17)3)10-21-19(16)4;1-10-7-15-13(9-21-18(15)20)8-16(10)22-14-5-11(2)17(19-4)12(3)6-14;1-10-5-15(8-13-9-21-18(20)16(10)13)22-14-6-11(2)17(19-4)12(3)7-14/h6-9H,10H2,1-4H3;2*5-8,20H,9H2,1-3H3/i10D2;2*9D2
InChIKeyKXDJBEGOCGKPGN-KQQVCRRXSA-N
MW883.46 g/mol
LogP10.66
Rot. Bonds6

About 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

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 (PubChem CID 159266284) has the molecular formula C52H50B3N3O8 and a molecular weight of 883.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,3-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
PubChem CID159266284
Molecular FormulaC52H50B3N3O8
Molecular Weight883.46 g/mol
Exact Mass883.43
IUPAC Name3,3-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
SMILES[2H]C1([2H])OB(C)c2ccc(Oc3cc(C)c([N+]#[C-])c(C)c3)c(C)c21.[2H]C1([2H])OB(O)c2c(C)cc(Oc3cc(C)c([N+]#[C-])c(C)c3)cc21.[2H]C1([2H])OB(O)c2cc(C)c(Oc3cc(C)c([N+]#[C-])c(C)c3)cc21
InChIInChI=1S/C18H18BNO2.2C17H16BNO3/c1-11-8-14(9-12(2)18(11)20-5)22-17-7-6-16-15(13(17)3)10-21-19(16)4;1-10-7-15-13(9-21-18(15)20)8-16(10)22-14-5-11(2)17(19-4)12(3)6-14;1-10-5-15(8-13-9-21-18(20)16(10)13)22-14-6-11(2)17(19-4)12(3)7-14/h6-9H,10H2,1-4H3;2*5-8,20H,9H2,1-3H3/i10D2;2*9D2
InChIKeyKXDJBEGOCGKPGN-KQQVCRRXSA-N
XLogP10.66
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.46
LogP ≤ 510.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

3,3-dideuterio-1-hydroxy-5-(4-isocyano-3,5-dimethylphenoxy)-6-methyl-2,1-benzoxaborole
CID 58079984
3-deuterio-1-hydroxy-5-(4-isocyano-3,5-dimethylphenoxy)-6-methyl-3H-2,1-benzoxaborole
CID 58080005
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
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
5-(4-isocyano-2,5-dimethylphenoxy)-1,4-dimethyl-3H-2,1-benzoxaborole
CID 58079890
3-deuterio-1-hydroxy-5-(4-isocyano-3,5-dimethylphenoxy)-3,4-dimethyl-2,1-benzoxaborole
CID 159890983
3-chloro-2-[(3,3-dideuterio-1-hydroxy-6-methyl-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine
CID 58079982
5-(4-isocyanophenoxy)-1,6-dimethyl-3H-2,1-benzoxaborole
CID 88865501
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
3-deuterio-5-(4-isocyano-2,5-dimethylphenoxy)-1,6-dimethyl-3H-2,1-benzoxaborole
CID 159140365
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
4-chloro-6-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-methylpyridine
CID 58079940

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C1([2H])OB(C)c2ccc(Oc3cc(C)c([N+]#[C-])c(C)c3)c(C)c21.[2H]C1([2H])OB(O)c2c(C)cc(Oc3cc(C)c([N+]#[C-])c(C)c3)cc21.[2H]C1([2H])OB(O)c2cc(C)c(Oc3cc(C)c([N+]#[C-])c(C)c3)cc21.
What is the InChIKey of 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?
The InChIKey is KXDJBEGOCGKPGN-KQQVCRRXSA-N. The full InChI is InChI=1S/C18H18BNO2.2C17H16BNO3/c1-11-8-14(9-12(2)18(11)20-5)22-17-7-6-16-15(13(17)3)10-21-19(16)4;1-10-7-15-13(9-21-18(15)20)8-16(10)22-14-5-11(2)17(19-4)12(3)6-14;1-10-5-15(8-13-9-21-18(20)16(10)13)22-14-6-11(2)17(19-4)12(3)7-14/h6-9H,10H2,1-4H3;2*5-8,20H,9H2,1-3H3/i10D2;2*9D2.
What are the key properties of 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?
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 has a molecular weight of 883.46 g/mol, XLogP of 10.66, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159266284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).