1,3,5-tribromobenzene;2,4,6-tris(4-bromophenoxy)-1,3,5-triazine

C27H15Br6N3O3 — CID 139185108

IUPAC1,3,5-tribromobenzene;2,4,6-tris(4-bromophenoxy)-1,3,5-triazine
SMILESBrc1cc(Br)cc(Br)c1.Brc1ccc(Oc2nc(Oc3ccc(Br)cc3)nc(Oc3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C21H12Br3N3O3.C6H3Br3/c22-13-1-7-16(8-2-13)28-19-25-20(29-17-9-3-14(23)4-10-17)27-21(26-19)30-18-11-5-15(24)6-12-18;7-4-1-5(8)3-6(9)2-4/h1-12H;1-3H
InChIKeyCBKFLWAFXPFSNG-UHFFFAOYSA-N
MW908.86 g/mol
LogP11.51
Rot. Bonds6

About 1,3,5-tribromobenzene;2,4,6-tris(4-bromophenoxy)-1,3,5-triazine

1,3,5-tribromobenzene;2,4,6-tris(4-bromophenoxy)-1,3,5-triazine (PubChem CID 139185108) has the molecular formula C27H15Br6N3O3 and a molecular weight of 908.86 g/mol. Its IUPAC name is 1,3,5-tribromobenzene;2,4,6-tris(4-bromophenoxy)-1,3,5-triazine.

Molecular Properties

Compound Name1,3,5-tribromobenzene;2,4,6-tris(4-bromophenoxy)-1,3,5-triazine
PubChem CID139185108
Molecular FormulaC27H15Br6N3O3
Molecular Weight908.86 g/mol
Exact Mass902.62
IUPAC Name1,3,5-tribromobenzene;2,4,6-tris(4-bromophenoxy)-1,3,5-triazine
SMILESBrc1cc(Br)cc(Br)c1.Brc1ccc(Oc2nc(Oc3ccc(Br)cc3)nc(Oc3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C21H12Br3N3O3.C6H3Br3/c22-13-1-7-16(8-2-13)28-19-25-20(29-17-9-3-14(23)4-10-17)27-21(26-19)30-18-11-5-15(24)6-12-18;7-4-1-5(8)3-6(9)2-4/h1-12H;1-3H
InChIKeyCBKFLWAFXPFSNG-UHFFFAOYSA-N
XLogP11.51
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.86
LogP ≤ 511.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tribromobenzene;2,4,6-tris(4-bromophenoxy)-1,3,5-triazine?
The IUPAC name of 1,3,5-tribromobenzene;2,4,6-tris(4-bromophenoxy)-1,3,5-triazine (CID 139185108) is 1,3,5-tribromobenzene;2,4,6-tris(4-bromophenoxy)-1,3,5-triazine.
What is the SMILES notation for 1,3,5-tribromobenzene;2,4,6-tris(4-bromophenoxy)-1,3,5-triazine?
The canonical SMILES for 1,3,5-tribromobenzene;2,4,6-tris(4-bromophenoxy)-1,3,5-triazine is Brc1cc(Br)cc(Br)c1.Brc1ccc(Oc2nc(Oc3ccc(Br)cc3)nc(Oc3ccc(Br)cc3)n2)cc1.
What is the InChIKey of 1,3,5-tribromobenzene;2,4,6-tris(4-bromophenoxy)-1,3,5-triazine?
The InChIKey is CBKFLWAFXPFSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Br3N3O3.C6H3Br3/c22-13-1-7-16(8-2-13)28-19-25-20(29-17-9-3-14(23)4-10-17)27-21(26-19)30-18-11-5-15(24)6-12-18;7-4-1-5(8)3-6(9)2-4/h1-12H;1-3H.
What are the key properties of 1,3,5-tribromobenzene;2,4,6-tris(4-bromophenoxy)-1,3,5-triazine?
1,3,5-tribromobenzene;2,4,6-tris(4-bromophenoxy)-1,3,5-triazine has a molecular weight of 908.86 g/mol, XLogP of 11.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tribromobenzene;2,4,6-tris(4-bromophenoxy)-1,3,5-triazine is sourced from PubChem (CID 139185108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).