2,5-diphenyl-3-(2H-tetrazol-5-yl)tetrazol-3-ium

C14H11N8+ — CID 732432

IUPAC2,5-diphenyl-3-(2H-tetrazol-5-yl)tetrazol-3-ium
SMILESc1ccc(-c2nn(-c3ccccc3)[n+](-c3nn[nH]n3)n2)cc1
InChIInChI=1S/C14H11N8/c1-3-7-11(8-4-1)13-17-21(12-9-5-2-6-10-12)22(18-13)14-15-19-20-16-14/h1-10H,(H,15,16,19,20)/q+1
InChIKeyALVOTHFXGAEFOC-UHFFFAOYSA-N
MW291.30 g/mol
LogP0.72
Rot. Bonds3

About 2,5-diphenyl-3-(2H-tetrazol-5-yl)tetrazol-3-ium

2,5-diphenyl-3-(2H-tetrazol-5-yl)tetrazol-3-ium (PubChem CID 732432) has the molecular formula C14H11N8+ and a molecular weight of 291.30 g/mol. Its IUPAC name is 2,5-diphenyl-3-(2H-tetrazol-5-yl)tetrazol-3-ium.

Molecular Properties

Compound Name2,5-diphenyl-3-(2H-tetrazol-5-yl)tetrazol-3-ium
PubChem CID732432
Molecular FormulaC14H11N8+
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name2,5-diphenyl-3-(2H-tetrazol-5-yl)tetrazol-3-ium
SMILESc1ccc(-c2nn(-c3ccccc3)[n+](-c3nn[nH]n3)n2)cc1
InChIInChI=1S/C14H11N8/c1-3-7-11(8-4-1)13-17-21(12-9-5-2-6-10-12)22(18-13)14-15-19-20-16-14/h1-10H,(H,15,16,19,20)/q+1
InChIKeyALVOTHFXGAEFOC-UHFFFAOYSA-N
XLogP0.72
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-diphenyl-3-(2H-tetrazol-5-yl)tetrazol-3-ium?
The IUPAC name of 2,5-diphenyl-3-(2H-tetrazol-5-yl)tetrazol-3-ium (CID 732432) is 2,5-diphenyl-3-(2H-tetrazol-5-yl)tetrazol-3-ium.
What is the SMILES notation for 2,5-diphenyl-3-(2H-tetrazol-5-yl)tetrazol-3-ium?
The canonical SMILES for 2,5-diphenyl-3-(2H-tetrazol-5-yl)tetrazol-3-ium is c1ccc(-c2nn(-c3ccccc3)[n+](-c3nn[nH]n3)n2)cc1.
What is the InChIKey of 2,5-diphenyl-3-(2H-tetrazol-5-yl)tetrazol-3-ium?
The InChIKey is ALVOTHFXGAEFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N8/c1-3-7-11(8-4-1)13-17-21(12-9-5-2-6-10-12)22(18-13)14-15-19-20-16-14/h1-10H,(H,15,16,19,20)/q+1.
What are the key properties of 2,5-diphenyl-3-(2H-tetrazol-5-yl)tetrazol-3-ium?
2,5-diphenyl-3-(2H-tetrazol-5-yl)tetrazol-3-ium has a molecular weight of 291.30 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diphenyl-3-(2H-tetrazol-5-yl)tetrazol-3-ium is sourced from PubChem (CID 732432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).