tetrakis(3,5-dinitro-1,2,4-triazol-1-yl)boranuide

C8BN20O16- — CID 131735307

IUPACtetrakis(3,5-dinitro-1,2,4-triazol-1-yl)boranuide
SMILESO=[N+]([O-])c1nc([N+](=O)[O-])n([B-](n2nc([N+](=O)[O-])nc2[N+](=O)[O-])(n2nc([N+](=O)[O-])nc2[N+](=O)[O-])n2nc([N+](=O)[O-])nc2[N+](=O)[O-])n1
InChIInChI=1S/C8BN20O16/c30-22(31)1-10-5(26(38)39)18(14-1)9(19-6(27(40)41)11-2(15-19)23(32)33,20-7(28(42)43)12-3(16-20)24(34)35)21-8(29(44)45)13-4(17-21)25(36)37/q-1
InChIKeyXFOWGGVGAGVYIK-UHFFFAOYSA-N
MW643.02 g/mol
LogP-2.75
Rot. Bonds12

About tetrakis(3,5-dinitro-1,2,4-triazol-1-yl)boranuide

tetrakis(3,5-dinitro-1,2,4-triazol-1-yl)boranuide (PubChem CID 131735307) has the molecular formula C8BN20O16- and a molecular weight of 643.02 g/mol. Its IUPAC name is tetrakis(3,5-dinitro-1,2,4-triazol-1-yl)boranuide.

Molecular Properties

Compound Nametetrakis(3,5-dinitro-1,2,4-triazol-1-yl)boranuide
PubChem CID131735307
Molecular FormulaC8BN20O16-
Molecular Weight643.02 g/mol
Exact Mass642.99
IUPAC Nametetrakis(3,5-dinitro-1,2,4-triazol-1-yl)boranuide
SMILESO=[N+]([O-])c1nc([N+](=O)[O-])n([B-](n2nc([N+](=O)[O-])nc2[N+](=O)[O-])(n2nc([N+](=O)[O-])nc2[N+](=O)[O-])n2nc([N+](=O)[O-])nc2[N+](=O)[O-])n1
InChIInChI=1S/C8BN20O16/c30-22(31)1-10-5(26(38)39)18(14-1)9(19-6(27(40)41)11-2(15-19)23(32)33,20-7(28(42)43)12-3(16-20)24(34)35)21-8(29(44)45)13-4(17-21)25(36)37/q-1
InChIKeyXFOWGGVGAGVYIK-UHFFFAOYSA-N
XLogP-2.75
TPSA467.96 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.02
LogP ≤ 5-2.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetrakis(3,5-dinitro-1,2,4-triazol-1-yl)boranuide?
The IUPAC name of tetrakis(3,5-dinitro-1,2,4-triazol-1-yl)boranuide (CID 131735307) is tetrakis(3,5-dinitro-1,2,4-triazol-1-yl)boranuide.
What is the SMILES notation for tetrakis(3,5-dinitro-1,2,4-triazol-1-yl)boranuide?
The canonical SMILES for tetrakis(3,5-dinitro-1,2,4-triazol-1-yl)boranuide is O=[N+]([O-])c1nc([N+](=O)[O-])n([B-](n2nc([N+](=O)[O-])nc2[N+](=O)[O-])(n2nc([N+](=O)[O-])nc2[N+](=O)[O-])n2nc([N+](=O)[O-])nc2[N+](=O)[O-])n1.
What is the InChIKey of tetrakis(3,5-dinitro-1,2,4-triazol-1-yl)boranuide?
The InChIKey is XFOWGGVGAGVYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8BN20O16/c30-22(31)1-10-5(26(38)39)18(14-1)9(19-6(27(40)41)11-2(15-19)23(32)33,20-7(28(42)43)12-3(16-20)24(34)35)21-8(29(44)45)13-4(17-21)25(36)37/q-1.
What are the key properties of tetrakis(3,5-dinitro-1,2,4-triazol-1-yl)boranuide?
tetrakis(3,5-dinitro-1,2,4-triazol-1-yl)boranuide has a molecular weight of 643.02 g/mol, XLogP of -2.75, 12 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(3,5-dinitro-1,2,4-triazol-1-yl)boranuide is sourced from PubChem (CID 131735307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).