bis(bis(5-nitrotetrazol-2-yl)boranuide);bis(tetraphenylphosphanium)

C52H44B2N20O8P2 — CID 139139523

IUPACbis(bis(5-nitrotetrazol-2-yl)boranuide);bis(tetraphenylphosphanium)
SMILESO=[N+]([O-])c1nnn([BH2-]n2nnc([N+](=O)[O-])n2)n1.O=[N+]([O-])c1nnn([BH2-]n2nnc([N+](=O)[O-])n2)n1.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C24H20P.2C2H2BN10O4/c2*1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;2*14-10(15)1-4-8-12(6-1)3-13-7-2(5-9-13)11(16)17/h2*1-20H;2*3H2/q2*+1;2*-1
InChIKeyCCNHLIHIEFVJCO-UHFFFAOYSA-N
MW1160.63 g/mol
LogP2.35
Rot. Bonds16

About bis(bis(5-nitrotetrazol-2-yl)boranuide);bis(tetraphenylphosphanium)

bis(bis(5-nitrotetrazol-2-yl)boranuide);bis(tetraphenylphosphanium) (PubChem CID 139139523) has the molecular formula C52H44B2N20O8P2 and a molecular weight of 1160.63 g/mol. Its IUPAC name is bis(bis(5-nitrotetrazol-2-yl)boranuide);bis(tetraphenylphosphanium).

Molecular Properties

Compound Namebis(bis(5-nitrotetrazol-2-yl)boranuide);bis(tetraphenylphosphanium)
PubChem CID139139523
Molecular FormulaC52H44B2N20O8P2
Molecular Weight1160.63 g/mol
Exact Mass1160.33
IUPAC Namebis(bis(5-nitrotetrazol-2-yl)boranuide);bis(tetraphenylphosphanium)
SMILESO=[N+]([O-])c1nnn([BH2-]n2nnc([N+](=O)[O-])n2)n1.O=[N+]([O-])c1nnn([BH2-]n2nnc([N+](=O)[O-])n2)n1.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C24H20P.2C2H2BN10O4/c2*1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;2*14-10(15)1-4-8-12(6-1)3-13-7-2(5-9-13)11(16)17/h2*1-20H;2*3H2/q2*+1;2*-1
InChIKeyCCNHLIHIEFVJCO-UHFFFAOYSA-N
XLogP2.35
TPSA346.96 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001160.63
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(bis(5-nitrotetrazol-2-yl)boranuide);bis(tetraphenylphosphanium)?
The IUPAC name of bis(bis(5-nitrotetrazol-2-yl)boranuide);bis(tetraphenylphosphanium) (CID 139139523) is bis(bis(5-nitrotetrazol-2-yl)boranuide);bis(tetraphenylphosphanium).
What is the SMILES notation for bis(bis(5-nitrotetrazol-2-yl)boranuide);bis(tetraphenylphosphanium)?
The canonical SMILES for bis(bis(5-nitrotetrazol-2-yl)boranuide);bis(tetraphenylphosphanium) is O=[N+]([O-])c1nnn([BH2-]n2nnc([N+](=O)[O-])n2)n1.O=[N+]([O-])c1nnn([BH2-]n2nnc([N+](=O)[O-])n2)n1.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis(bis(5-nitrotetrazol-2-yl)boranuide);bis(tetraphenylphosphanium)?
The InChIKey is CCNHLIHIEFVJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H20P.2C2H2BN10O4/c2*1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;2*14-10(15)1-4-8-12(6-1)3-13-7-2(5-9-13)11(16)17/h2*1-20H;2*3H2/q2*+1;2*-1.
What are the key properties of bis(bis(5-nitrotetrazol-2-yl)boranuide);bis(tetraphenylphosphanium)?
bis(bis(5-nitrotetrazol-2-yl)boranuide);bis(tetraphenylphosphanium) has a molecular weight of 1160.63 g/mol, XLogP of 2.35, 16 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis(5-nitrotetrazol-2-yl)boranuide);bis(tetraphenylphosphanium) is sourced from PubChem (CID 139139523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).