CID 161410422

C15H146BN3O4 — CID 161410422

IUPAC—
SMILES[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[C-]#[N+]c1ccc(Oc2ccc3c(c2)COB3O)nc1NCCO
InChIInChI=1S/C15H14BN3O4.66H2/c1-17-13-4-5-14(19-15(13)18-6-7-20)23-11-2-3-12-10(8-11)9-22-16(12)21;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h2-5,8,20-21H,6-7,9H2,(H,18,19);66*1H/i;66*1+1D
InChIKeyVVJWYYLWUNUSRR-ZLFYQWFJSA-N
MW576.97 g/mol
LogP17.28
Rot. Bonds5

About CID 161410422

CID 161410422 (PubChem CID 161410422) has the molecular formula C15H146BN3O4 and a molecular weight of 576.97 g/mol.

Molecular Properties

Compound NameCID 161410422
PubChem CID161410422
Molecular FormulaC15H146BN3O4
Molecular Weight576.97 g/mol
Exact Mass576.97
IUPAC Name—
SMILES[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[C-]#[N+]c1ccc(Oc2ccc3c(c2)COB3O)nc1NCCO
InChIInChI=1S/C15H14BN3O4.66H2/c1-17-13-4-5-14(19-15(13)18-6-7-20)23-11-2-3-12-10(8-11)9-22-16(12)21;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h2-5,8,20-21H,6-7,9H2,(H,18,19);66*1H/i;66*1+1D
InChIKeyVVJWYYLWUNUSRR-ZLFYQWFJSA-N
XLogP17.28
TPSA88.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.97
LogP ≤ 517.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-methylpyridine;1-hydroxy-5-(4-isocyano-3-methylphenoxy)-2,3-dihydro-1-benzoborole
CID 158664119
6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(3-methoxypropylamino)pyridine-3-carbonitrile
CID 68796062
2-[[6-[4-[4-[4-[[6-(2-acetyloxyethoxy)-5-cyano-2-pyridinyl]oxy]-2-(hydroxymethyl)phenyl]-6-[4-[[6-(2-acetyloxyethoxy)-5-isocyano-2-pyridinyl]oxy]-2-(hydroxymethyl)phenyl]-1,3,5,2,4,6-trioxatriborinan-2-yl]-3-(hydroxymethyl)phenoxy]-3-cyano-2-pyridinyl]oxy]ethyl acetate;2-[[6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-pyridinyl]oxy]ethyl acetate
CID 159542786
2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-3-methylpyridine
CID 88865506
2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]pyridine
CID 71279066
1-hydroxy-5-phenoxy-3H-2,1-benzoxaborole
CID 22346826
2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-6-isocyanopyridine;[6-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-pyridinyl]methanamine;methane;hydrochloride
CID 159082640
2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-(trifluoromethyl)quinoline
CID 157109365
2-[5-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-isocyanophenoxy]-1-(4-methylpiperazin-4-ium-1-yl)ethanone hexafluorophosphate
CID 158786876
5-(4-fluorophenoxy)-1-hydroxy-3H-2,1-benzoxaborole
CID 44591599
2-[[3-cyano-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-pyridinyl]oxy]ethyl acetate
CID 67439657
6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-[2-methoxyethyl(methyl)amino]pyridine-3-carbonitrile
CID 67439874

Frequently Asked Questions

What is the IUPAC name of CID 161410422?
The IUPAC name of CID 161410422 (CID 161410422) is not available.
What is the SMILES notation for CID 161410422?
The canonical SMILES for CID 161410422 is [2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[C-]#[N+]c1ccc(Oc2ccc3c(c2)COB3O)nc1NCCO.
What is the InChIKey of CID 161410422?
The InChIKey is VVJWYYLWUNUSRR-ZLFYQWFJSA-N. The full InChI is InChI=1S/C15H14BN3O4.66H2/c1-17-13-4-5-14(19-15(13)18-6-7-20)23-11-2-3-12-10(8-11)9-22-16(12)21;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h2-5,8,20-21H,6-7,9H2,(H,18,19);66*1H/i;66*1+1D.
What are the key properties of CID 161410422?
CID 161410422 has a molecular weight of 576.97 g/mol, XLogP of 17.28, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161410422 is sourced from PubChem (CID 161410422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).