3-[1,2,2-tris(1,2,4-benzotriazin-3-yl)ethenyl]-1,2,4-benzotriazine

C30H16N12 — CID 25068014

IUPAC3-[1,2,2-tris(1,2,4-benzotriazin-3-yl)ethenyl]-1,2,4-benzotriazine
SMILESc1ccc2nc(C(=C(c3nnc4ccccc4n3)c3nnc4ccccc4n3)c3nnc4ccccc4n3)nnc2c1
InChIInChI=1S/C30H16N12/c1-5-13-21-17(9-1)31-27(39-35-21)25(28-32-18-10-2-6-14-22(18)36-40-28)26(29-33-19-11-3-7-15-23(19)37-41-29)30-34-20-12-4-8-16-24(20)38-42-30/h1-16H
InChIKeyCLQNDYHOQCDEEH-UHFFFAOYSA-N
MW544.54 g/mol
LogP4.05
Rot. Bonds4

About 3-[1,2,2-tris(1,2,4-benzotriazin-3-yl)ethenyl]-1,2,4-benzotriazine

3-[1,2,2-tris(1,2,4-benzotriazin-3-yl)ethenyl]-1,2,4-benzotriazine (PubChem CID 25068014) has the molecular formula C30H16N12 and a molecular weight of 544.54 g/mol. Its IUPAC name is 3-[1,2,2-tris(1,2,4-benzotriazin-3-yl)ethenyl]-1,2,4-benzotriazine.

Molecular Properties

Compound Name3-[1,2,2-tris(1,2,4-benzotriazin-3-yl)ethenyl]-1,2,4-benzotriazine
PubChem CID25068014
Molecular FormulaC30H16N12
Molecular Weight544.54 g/mol
Exact Mass544.16
IUPAC Name3-[1,2,2-tris(1,2,4-benzotriazin-3-yl)ethenyl]-1,2,4-benzotriazine
SMILESc1ccc2nc(C(=C(c3nnc4ccccc4n3)c3nnc4ccccc4n3)c3nnc4ccccc4n3)nnc2c1
InChIInChI=1S/C30H16N12/c1-5-13-21-17(9-1)31-27(39-35-21)25(28-32-18-10-2-6-14-22(18)36-40-28)26(29-33-19-11-3-7-15-23(19)37-41-29)30-34-20-12-4-8-16-24(20)38-42-30/h1-16H
InChIKeyCLQNDYHOQCDEEH-UHFFFAOYSA-N
XLogP4.05
TPSA154.68 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.54
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 3-[1,2,2-tris(1,2,4-benzotriazin-3-yl)ethenyl]-1,2,4-benzotriazine?
The IUPAC name of 3-[1,2,2-tris(1,2,4-benzotriazin-3-yl)ethenyl]-1,2,4-benzotriazine (CID 25068014) is 3-[1,2,2-tris(1,2,4-benzotriazin-3-yl)ethenyl]-1,2,4-benzotriazine.
What is the SMILES notation for 3-[1,2,2-tris(1,2,4-benzotriazin-3-yl)ethenyl]-1,2,4-benzotriazine?
The canonical SMILES for 3-[1,2,2-tris(1,2,4-benzotriazin-3-yl)ethenyl]-1,2,4-benzotriazine is c1ccc2nc(C(=C(c3nnc4ccccc4n3)c3nnc4ccccc4n3)c3nnc4ccccc4n3)nnc2c1.
What is the InChIKey of 3-[1,2,2-tris(1,2,4-benzotriazin-3-yl)ethenyl]-1,2,4-benzotriazine?
The InChIKey is CLQNDYHOQCDEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16N12/c1-5-13-21-17(9-1)31-27(39-35-21)25(28-32-18-10-2-6-14-22(18)36-40-28)26(29-33-19-11-3-7-15-23(19)37-41-29)30-34-20-12-4-8-16-24(20)38-42-30/h1-16H.
What are the key properties of 3-[1,2,2-tris(1,2,4-benzotriazin-3-yl)ethenyl]-1,2,4-benzotriazine?
3-[1,2,2-tris(1,2,4-benzotriazin-3-yl)ethenyl]-1,2,4-benzotriazine has a molecular weight of 544.54 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,2,2-tris(1,2,4-benzotriazin-3-yl)ethenyl]-1,2,4-benzotriazine is sourced from PubChem (CID 25068014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).