triphenyl-[4-(4-phenyldiazenylphenyl)-1,2,4-triazol-1-ium-1-yl]boranuide

C32H26BN5 — CID 139077349

IUPACtriphenyl-[4-(4-phenyldiazenylphenyl)-1,2,4-triazol-1-ium-1-yl]boranuide
SMILESc1ccc(/N=N/c2ccc(-n3cn[n+]([B-](c4ccccc4)(c4ccccc4)c4ccccc4)c3)cc2)cc1
InChIInChI=1S/C32H26BN5/c1-5-13-27(14-6-1)33(28-15-7-2-8-16-28,29-17-9-3-10-18-29)38-26-37(25-34-38)32-23-21-31(22-24-32)36-35-30-19-11-4-12-20-30/h1-26H/b36-35+
InChIKeyQZTXVSDVMZENLL-ULDVOPSXSA-N
MW491.41 g/mol
LogP5.09
Rot. Bonds7

About triphenyl-[4-(4-phenyldiazenylphenyl)-1,2,4-triazol-1-ium-1-yl]boranuide

triphenyl-[4-(4-phenyldiazenylphenyl)-1,2,4-triazol-1-ium-1-yl]boranuide (PubChem CID 139077349) has the molecular formula C32H26BN5 and a molecular weight of 491.41 g/mol. Its IUPAC name is triphenyl-[4-(4-phenyldiazenylphenyl)-1,2,4-triazol-1-ium-1-yl]boranuide.

Molecular Properties

Compound Nametriphenyl-[4-(4-phenyldiazenylphenyl)-1,2,4-triazol-1-ium-1-yl]boranuide
PubChem CID139077349
Molecular FormulaC32H26BN5
Molecular Weight491.41 g/mol
Exact Mass491.23
IUPAC Nametriphenyl-[4-(4-phenyldiazenylphenyl)-1,2,4-triazol-1-ium-1-yl]boranuide
SMILESc1ccc(/N=N/c2ccc(-n3cn[n+]([B-](c4ccccc4)(c4ccccc4)c4ccccc4)c3)cc2)cc1
InChIInChI=1S/C32H26BN5/c1-5-13-27(14-6-1)33(28-15-7-2-8-16-28,29-17-9-3-10-18-29)38-26-37(25-34-38)32-23-21-31(22-24-32)36-35-30-19-11-4-12-20-30/h1-26H/b36-35+
InChIKeyQZTXVSDVMZENLL-ULDVOPSXSA-N
XLogP5.09
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.41
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of triphenyl-[4-(4-phenyldiazenylphenyl)-1,2,4-triazol-1-ium-1-yl]boranuide?
The IUPAC name of triphenyl-[4-(4-phenyldiazenylphenyl)-1,2,4-triazol-1-ium-1-yl]boranuide (CID 139077349) is triphenyl-[4-(4-phenyldiazenylphenyl)-1,2,4-triazol-1-ium-1-yl]boranuide.
What is the SMILES notation for triphenyl-[4-(4-phenyldiazenylphenyl)-1,2,4-triazol-1-ium-1-yl]boranuide?
The canonical SMILES for triphenyl-[4-(4-phenyldiazenylphenyl)-1,2,4-triazol-1-ium-1-yl]boranuide is c1ccc(/N=N/c2ccc(-n3cn[n+]([B-](c4ccccc4)(c4ccccc4)c4ccccc4)c3)cc2)cc1.
What is the InChIKey of triphenyl-[4-(4-phenyldiazenylphenyl)-1,2,4-triazol-1-ium-1-yl]boranuide?
The InChIKey is QZTXVSDVMZENLL-ULDVOPSXSA-N. The full InChI is InChI=1S/C32H26BN5/c1-5-13-27(14-6-1)33(28-15-7-2-8-16-28,29-17-9-3-10-18-29)38-26-37(25-34-38)32-23-21-31(22-24-32)36-35-30-19-11-4-12-20-30/h1-26H/b36-35+.
What are the key properties of triphenyl-[4-(4-phenyldiazenylphenyl)-1,2,4-triazol-1-ium-1-yl]boranuide?
triphenyl-[4-(4-phenyldiazenylphenyl)-1,2,4-triazol-1-ium-1-yl]boranuide has a molecular weight of 491.41 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for triphenyl-[4-(4-phenyldiazenylphenyl)-1,2,4-triazol-1-ium-1-yl]boranuide is sourced from PubChem (CID 139077349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).