1,3,5-tris(4-bromophenyl)-1,3,5-triazinane-2,4,6-trione

C21H12Br3N3O3 — CID 10746029

IUPAC1,3,5-tris(4-bromophenyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(-c2ccc(Br)cc2)c(=O)n(-c2ccc(Br)cc2)c(=O)n1-c1ccc(Br)cc1
InChIInChI=1S/C21H12Br3N3O3/c22-13-1-7-16(8-2-13)25-19(28)26(17-9-3-14(23)4-10-17)21(30)27(20(25)29)18-11-5-15(24)6-12-18/h1-12H
InChIKeyDJLFNLQHDGJXHD-UHFFFAOYSA-N
MW594.06 g/mol
LogP4.43
Rot. Bonds3

About 1,3,5-tris(4-bromophenyl)-1,3,5-triazinane-2,4,6-trione

1,3,5-tris(4-bromophenyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 10746029) has the molecular formula C21H12Br3N3O3 and a molecular weight of 594.06 g/mol. Its IUPAC name is 1,3,5-tris(4-bromophenyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris(4-bromophenyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID10746029
Molecular FormulaC21H12Br3N3O3
Molecular Weight594.06 g/mol
Exact Mass590.84
IUPAC Name1,3,5-tris(4-bromophenyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(-c2ccc(Br)cc2)c(=O)n(-c2ccc(Br)cc2)c(=O)n1-c1ccc(Br)cc1
InChIInChI=1S/C21H12Br3N3O3/c22-13-1-7-16(8-2-13)25-19(28)26(17-9-3-14(23)4-10-17)21(30)27(20(25)29)18-11-5-15(24)6-12-18/h1-12H
InChIKeyDJLFNLQHDGJXHD-UHFFFAOYSA-N
XLogP4.43
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.06
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-bromophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
CID 6453690
1,3,5-tris(4-methylphenyl)-1,3,5-triazinane-2,4,6-trione
CID 584033
6-(4-bromophenyl)benzo[d][2]benzazepine-5,7-dione
CID 2177103
2-(4-bromophenyl)-6-methyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
CID 57060156
1-(4-bromophenyl)-2,5-dimethylpyrrole
CID 2739609
3-(4-bromophenyl)-1H-pyrimidine-2,4-dione
CID 121205073
1,3,5-tris[4-(dimethylamino)phenyl]-1,3,5-triazinane-2,4,6-trione
CID 46894310
3-(4-bromophenyl)-1,3-benzothiazol-2-one
CID 162440186
1,4-dibromobenzene;oxostibane
CID 173366156
4-bromo-3-(4-bromophenyl)-5-phenyl-1,3-oxazol-2-one
CID 164684853
azane;1,4-dibromobenzene
CID 175259215
3-amino-2-(4-bromophenyl)isoquinolin-1-one
CID 43341002

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris(4-bromophenyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3,5-tris(4-bromophenyl)-1,3,5-triazinane-2,4,6-trione (CID 10746029) is 1,3,5-tris(4-bromophenyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris(4-bromophenyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-tris(4-bromophenyl)-1,3,5-triazinane-2,4,6-trione is O=c1n(-c2ccc(Br)cc2)c(=O)n(-c2ccc(Br)cc2)c(=O)n1-c1ccc(Br)cc1.
What is the InChIKey of 1,3,5-tris(4-bromophenyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is DJLFNLQHDGJXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Br3N3O3/c22-13-1-7-16(8-2-13)25-19(28)26(17-9-3-14(23)4-10-17)21(30)27(20(25)29)18-11-5-15(24)6-12-18/h1-12H.
What are the key properties of 1,3,5-tris(4-bromophenyl)-1,3,5-triazinane-2,4,6-trione?
1,3,5-tris(4-bromophenyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 594.06 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(4-bromophenyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 10746029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).