2,4-diphenylbenzo[h][1,2,4]benzotriazin-4-ium-3-one

C23H16N3O+ — CID 20784126

IUPAC2,4-diphenylbenzo[h][1,2,4]benzotriazin-4-ium-3-one
SMILESO=c1n(-c2ccccc2)nc2c3ccccc3ccc2[n+]1-c1ccccc1
InChIInChI=1S/C23H16N3O/c27-23-25(18-10-3-1-4-11-18)21-16-15-17-9-7-8-14-20(17)22(21)24-26(23)19-12-5-2-6-13-19/h1-16H/q+1
InChIKeyHSCFTZZUQJMPEB-UHFFFAOYSA-N
MW350.40 g/mol
LogP3.82
Rot. Bonds2

About 2,4-diphenylbenzo[h][1,2,4]benzotriazin-4-ium-3-one

2,4-diphenylbenzo[h][1,2,4]benzotriazin-4-ium-3-one (PubChem CID 20784126) has the molecular formula C23H16N3O+ and a molecular weight of 350.40 g/mol. Its IUPAC name is 2,4-diphenylbenzo[h][1,2,4]benzotriazin-4-ium-3-one.

Molecular Properties

Compound Name2,4-diphenylbenzo[h][1,2,4]benzotriazin-4-ium-3-one
PubChem CID20784126
Molecular FormulaC23H16N3O+
Molecular Weight350.40 g/mol
Exact Mass350.13
IUPAC Name2,4-diphenylbenzo[h][1,2,4]benzotriazin-4-ium-3-one
SMILESO=c1n(-c2ccccc2)nc2c3ccccc3ccc2[n+]1-c1ccccc1
InChIInChI=1S/C23H16N3O/c27-23-25(18-10-3-1-4-11-18)21-16-15-17-9-7-8-14-20(17)22(21)24-26(23)19-12-5-2-6-13-19/h1-16H/q+1
InChIKeyHSCFTZZUQJMPEB-UHFFFAOYSA-N
XLogP3.82
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-diphenylbenzo[h][1,2,4]benzotriazin-4-ium-3-one?
The IUPAC name of 2,4-diphenylbenzo[h][1,2,4]benzotriazin-4-ium-3-one (CID 20784126) is 2,4-diphenylbenzo[h][1,2,4]benzotriazin-4-ium-3-one.
What is the SMILES notation for 2,4-diphenylbenzo[h][1,2,4]benzotriazin-4-ium-3-one?
The canonical SMILES for 2,4-diphenylbenzo[h][1,2,4]benzotriazin-4-ium-3-one is O=c1n(-c2ccccc2)nc2c3ccccc3ccc2[n+]1-c1ccccc1.
What is the InChIKey of 2,4-diphenylbenzo[h][1,2,4]benzotriazin-4-ium-3-one?
The InChIKey is HSCFTZZUQJMPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N3O/c27-23-25(18-10-3-1-4-11-18)21-16-15-17-9-7-8-14-20(17)22(21)24-26(23)19-12-5-2-6-13-19/h1-16H/q+1.
What are the key properties of 2,4-diphenylbenzo[h][1,2,4]benzotriazin-4-ium-3-one?
2,4-diphenylbenzo[h][1,2,4]benzotriazin-4-ium-3-one has a molecular weight of 350.40 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenylbenzo[h][1,2,4]benzotriazin-4-ium-3-one is sourced from PubChem (CID 20784126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).