ethane;5-isocyano-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;5-(4-isocyanophenoxy)-1-methyl-3H-2,1-benzoxaborole;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile

C66H70B4N6O8 — CID 157376549

IUPACethane;5-isocyano-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;5-(4-isocyanophenoxy)-1-methyl-3H-2,1-benzoxaborole;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile
SMILESCB1OCc2cc(Oc3ccccc3C#N)ccc21.CB1OCc2cc(Oc3ncccc3C#N)ccc21.CC.CC.CC.CC.[C-]#[N+]c1ccc(Oc2ccc3c(c2)COB3C)cc1.[C-]#[N+]c1ccc(Oc2ccc3c(c2)COB3C)nc1
InChIInChI=1S/2C15H12BNO2.2C14H11BN2O2.4C2H6/c1-16-15-8-7-14(9-11(15)10-18-16)19-13-5-3-12(17-2)4-6-13;1-16-14-7-6-13(8-12(14)10-18-16)19-15-5-3-2-4-11(15)9-17;1-15-13-5-4-12(7-10(13)9-18-15)19-14-6-3-11(16-2)8-17-14;1-15-13-5-4-12(7-11(13)9-18-15)19-14-10(8-16)3-2-6-17-14;4*1-2/h3-9H,10H2,1H3;2-8H,10H2,1H3;3-8H,9H2,1H3;2-7H,9H2,1H3;4*1-2H3
InChIKeyBKJUPKAZLCFLDQ-UHFFFAOYSA-N
MW1118.57 g/mol
LogP15.09
Rot. Bonds8

About ethane;5-isocyano-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;5-(4-isocyanophenoxy)-1-methyl-3H-2,1-benzoxaborole;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile

ethane;5-isocyano-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;5-(4-isocyanophenoxy)-1-methyl-3H-2,1-benzoxaborole;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile (PubChem CID 157376549) has the molecular formula C66H70B4N6O8 and a molecular weight of 1118.57 g/mol. Its IUPAC name is ethane;5-isocyano-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;5-(4-isocyanophenoxy)-1-methyl-3H-2,1-benzoxaborole;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile.

Molecular Properties

Compound Nameethane;5-isocyano-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;5-(4-isocyanophenoxy)-1-methyl-3H-2,1-benzoxaborole;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile
PubChem CID157376549
Molecular FormulaC66H70B4N6O8
Molecular Weight1118.57 g/mol
Exact Mass1118.56
IUPAC Nameethane;5-isocyano-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;5-(4-isocyanophenoxy)-1-methyl-3H-2,1-benzoxaborole;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile
SMILESCB1OCc2cc(Oc3ccccc3C#N)ccc21.CB1OCc2cc(Oc3ncccc3C#N)ccc21.CC.CC.CC.CC.[C-]#[N+]c1ccc(Oc2ccc3c(c2)COB3C)cc1.[C-]#[N+]c1ccc(Oc2ccc3c(c2)COB3C)nc1
InChIInChI=1S/2C15H12BNO2.2C14H11BN2O2.4C2H6/c1-16-15-8-7-14(9-11(15)10-18-16)19-13-5-3-12(17-2)4-6-13;1-16-14-7-6-13(8-12(14)10-18-16)19-15-5-3-2-4-11(15)9-17;1-15-13-5-4-12(7-10(13)9-18-15)19-14-6-3-11(16-2)8-17-14;1-15-13-5-4-12(7-11(13)9-18-15)19-14-10(8-16)3-2-6-17-14;4*1-2/h3-9H,10H2,1H3;2-8H,10H2,1H3;3-8H,9H2,1H3;2-7H,9H2,1H3;4*1-2H3
InChIKeyBKJUPKAZLCFLDQ-UHFFFAOYSA-N
XLogP15.09
TPSA155.92 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001118.57
LogP ≤ 515.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethane;5-isocyano-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;5-(4-isocyanophenoxy)-1-methyl-3H-2,1-benzoxaborole;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;5-isocyano-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;5-(4-isocyanophenoxy)-1-methyl-3H-2,1-benzoxaborole;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile?
The IUPAC name of ethane;5-isocyano-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;5-(4-isocyanophenoxy)-1-methyl-3H-2,1-benzoxaborole;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile (CID 157376549) is ethane;5-isocyano-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;5-(4-isocyanophenoxy)-1-methyl-3H-2,1-benzoxaborole;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile.
What is the SMILES notation for ethane;5-isocyano-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;5-(4-isocyanophenoxy)-1-methyl-3H-2,1-benzoxaborole;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile?
The canonical SMILES for ethane;5-isocyano-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;5-(4-isocyanophenoxy)-1-methyl-3H-2,1-benzoxaborole;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile is CB1OCc2cc(Oc3ccccc3C#N)ccc21.CB1OCc2cc(Oc3ncccc3C#N)ccc21.CC.CC.CC.CC.[C-]#[N+]c1ccc(Oc2ccc3c(c2)COB3C)cc1.[C-]#[N+]c1ccc(Oc2ccc3c(c2)COB3C)nc1.
What is the InChIKey of ethane;5-isocyano-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;5-(4-isocyanophenoxy)-1-methyl-3H-2,1-benzoxaborole;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile?
The InChIKey is BKJUPKAZLCFLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H12BNO2.2C14H11BN2O2.4C2H6/c1-16-15-8-7-14(9-11(15)10-18-16)19-13-5-3-12(17-2)4-6-13;1-16-14-7-6-13(8-12(14)10-18-16)19-15-5-3-2-4-11(15)9-17;1-15-13-5-4-12(7-10(13)9-18-15)19-14-6-3-11(16-2)8-17-14;1-15-13-5-4-12(7-11(13)9-18-15)19-14-10(8-16)3-2-6-17-14;4*1-2/h3-9H,10H2,1H3;2-8H,10H2,1H3;3-8H,9H2,1H3;2-7H,9H2,1H3;4*1-2H3.
What are the key properties of ethane;5-isocyano-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;5-(4-isocyanophenoxy)-1-methyl-3H-2,1-benzoxaborole;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile?
ethane;5-isocyano-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;5-(4-isocyanophenoxy)-1-methyl-3H-2,1-benzoxaborole;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile has a molecular weight of 1118.57 g/mol, XLogP of 15.09, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-isocyano-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;5-(4-isocyanophenoxy)-1-methyl-3H-2,1-benzoxaborole;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile is sourced from PubChem (CID 157376549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).