2,4,6-tris(4-bromophenyl)-1,4-dihydro-1,3,5-triazine

C21H14Br3N3 — CID 175255244

IUPAC2,4,6-tris(4-bromophenyl)-1,4-dihydro-1,3,5-triazine
SMILESBrc1ccc(C2=NC(c3ccc(Br)cc3)N=C(c3ccc(Br)cc3)N2)cc1
InChIInChI=1S/C21H14Br3N3/c22-16-7-1-13(2-8-16)19-25-20(14-3-9-17(23)10-4-14)27-21(26-19)15-5-11-18(24)12-6-15/h1-12,19H,(H,25,26,27)
InChIKeyKDISYJBPOOZJOA-UHFFFAOYSA-N
MW548.08 g/mol
LogP6.47
Rot. Bonds3

About 2,4,6-tris(4-bromophenyl)-1,4-dihydro-1,3,5-triazine

2,4,6-tris(4-bromophenyl)-1,4-dihydro-1,3,5-triazine (PubChem CID 175255244) has the molecular formula C21H14Br3N3 and a molecular weight of 548.08 g/mol. Its IUPAC name is 2,4,6-tris(4-bromophenyl)-1,4-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name2,4,6-tris(4-bromophenyl)-1,4-dihydro-1,3,5-triazine
PubChem CID175255244
Molecular FormulaC21H14Br3N3
Molecular Weight548.08 g/mol
Exact Mass544.87
IUPAC Name2,4,6-tris(4-bromophenyl)-1,4-dihydro-1,3,5-triazine
SMILESBrc1ccc(C2=NC(c3ccc(Br)cc3)N=C(c3ccc(Br)cc3)N2)cc1
InChIInChI=1S/C21H14Br3N3/c22-16-7-1-13(2-8-16)19-25-20(14-3-9-17(23)10-4-14)27-21(26-19)15-5-11-18(24)12-6-15/h1-12,19H,(H,25,26,27)
InChIKeyKDISYJBPOOZJOA-UHFFFAOYSA-N
XLogP6.47
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.08
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(4-bromophenyl)-1,4-dihydro-1,3,5-triazine?
The IUPAC name of 2,4,6-tris(4-bromophenyl)-1,4-dihydro-1,3,5-triazine (CID 175255244) is 2,4,6-tris(4-bromophenyl)-1,4-dihydro-1,3,5-triazine.
What is the SMILES notation for 2,4,6-tris(4-bromophenyl)-1,4-dihydro-1,3,5-triazine?
The canonical SMILES for 2,4,6-tris(4-bromophenyl)-1,4-dihydro-1,3,5-triazine is Brc1ccc(C2=NC(c3ccc(Br)cc3)N=C(c3ccc(Br)cc3)N2)cc1.
What is the InChIKey of 2,4,6-tris(4-bromophenyl)-1,4-dihydro-1,3,5-triazine?
The InChIKey is KDISYJBPOOZJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Br3N3/c22-16-7-1-13(2-8-16)19-25-20(14-3-9-17(23)10-4-14)27-21(26-19)15-5-11-18(24)12-6-15/h1-12,19H,(H,25,26,27).
What are the key properties of 2,4,6-tris(4-bromophenyl)-1,4-dihydro-1,3,5-triazine?
2,4,6-tris(4-bromophenyl)-1,4-dihydro-1,3,5-triazine has a molecular weight of 548.08 g/mol, XLogP of 6.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(4-bromophenyl)-1,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 175255244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).