2-(1,3-benzodioxol-5-yl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2,4,6-tris(1,3-dibromopropyl)-1,3,5-triazine

C24H20Br6Cl6N6O2 — CID 146547677

About 2-(1,3-benzodioxol-5-yl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2,4,6-tris(1,3-dibromopropyl)-1,3,5-triazine

2-(1,3-benzodioxol-5-yl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2,4,6-tris(1,3-dibromopropyl)-1,3,5-triazine (PubChem CID 146547677) has the molecular formula C24H20Br6Cl6N6O2 and a molecular weight of 1116.61 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2,4,6-tris(1,3-dibromopropyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(1,3-benzodioxol-5-yl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2,4,6-tris(1,3-dibromopropyl)-1,3,5-triazine
• PubChem CID: 146547677
• Molecular Formula: C24H20Br6Cl6N6O2
• Molecular Weight: 1116.61 g/mol
• Exact Mass: 1107.49
• IUPAC Name: 2-(1,3-benzodioxol-5-yl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2,4,6-tris(1,3-dibromopropyl)-1,3,5-triazine
• SMILES: BrCCC(Br)c1nc(C(Br)CCBr)nc(C(Br)CCBr)n1.ClC(Cl)(Cl)c1nc(-c2ccc3c(c2)OCO3)nc(C(Cl)(Cl)Cl)n1
• InChI: InChI=1S/C12H15Br6N3.C12H5Cl6N3O2/c13-4-1-7(16)10-19-11(8(17)2-5-14)21-12(20-10)9(18)3-6-15;13-11(14,15)9-19-8(20-10(21-9)12(16,17)18)5-1-2-6-7(3-5)23-4-22-6/h7-9H,1-6H2;1-3H,4H2
• InChIKey: MECRGZVWQOXUBD-UHFFFAOYSA-N
• XLogP: 11.46
• TPSA: 95.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1116.61
LogP ≤ 5	11.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2,4,6-tris(1,3-dibromopropyl)-1,3,5-triazine?

The IUPAC name of 2-(1,3-benzodioxol-5-yl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2,4,6-tris(1,3-dibromopropyl)-1,3,5-triazine (CID 146547677) is 2-(1,3-benzodioxol-5-yl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2,4,6-tris(1,3-dibromopropyl)-1,3,5-triazine.

What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2,4,6-tris(1,3-dibromopropyl)-1,3,5-triazine?

The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2,4,6-tris(1,3-dibromopropyl)-1,3,5-triazine is BrCCC(Br)c1nc(C(Br)CCBr)nc(C(Br)CCBr)n1.ClC(Cl)(Cl)c1nc(-c2ccc3c(c2)OCO3)nc(C(Cl)(Cl)Cl)n1.

What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2,4,6-tris(1,3-dibromopropyl)-1,3,5-triazine?

The InChIKey is MECRGZVWQOXUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br6N3.C12H5Cl6N3O2/c13-4-1-7(16)10-19-11(8(17)2-5-14)21-12(20-10)9(18)3-6-15;13-11(14,15)9-19-8(20-10(21-9)12(16,17)18)5-1-2-6-7(3-5)23-4-22-6/h7-9H,1-6H2;1-3H,4H2.

What are the key properties of 2-(1,3-benzodioxol-5-yl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2,4,6-tris(1,3-dibromopropyl)-1,3,5-triazine?

2-(1,3-benzodioxol-5-yl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2,4,6-tris(1,3-dibromopropyl)-1,3,5-triazine has a molecular weight of 1116.61 g/mol, XLogP of 11.46, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzodioxol-5-yl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2,4,6-tris(1,3-dibromopropyl)-1,3,5-triazine is sourced from PubChem (CID 146547677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).