2,4,6-tris(4-bromophenyl)pyrimidine

C22H13Br3N2 — CID 635902

IUPAC2,4,6-tris(4-bromophenyl)pyrimidine
SMILESBrc1ccc(-c2cc(-c3ccc(Br)cc3)nc(-c3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C22H13Br3N2/c23-17-7-1-14(2-8-17)20-13-21(15-3-9-18(24)10-4-15)27-22(26-20)16-5-11-19(25)12-6-16/h1-13H
InChIKeyLXXQADRIIXEBHT-UHFFFAOYSA-N
MW545.07 g/mol
LogP7.77
Rot. Bonds3

About 2,4,6-tris(4-bromophenyl)pyrimidine

2,4,6-tris(4-bromophenyl)pyrimidine (PubChem CID 635902) has the molecular formula C22H13Br3N2 and a molecular weight of 545.07 g/mol. Its IUPAC name is 2,4,6-tris(4-bromophenyl)pyrimidine.

Molecular Properties

Compound Name2,4,6-tris(4-bromophenyl)pyrimidine
PubChem CID635902
Molecular FormulaC22H13Br3N2
Molecular Weight545.07 g/mol
Exact Mass541.86
IUPAC Name2,4,6-tris(4-bromophenyl)pyrimidine
SMILESBrc1ccc(-c2cc(-c3ccc(Br)cc3)nc(-c3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C22H13Br3N2/c23-17-7-1-14(2-8-17)20-13-21(15-3-9-18(24)10-4-15)27-22(26-20)16-5-11-19(25)12-6-16/h1-13H
InChIKeyLXXQADRIIXEBHT-UHFFFAOYSA-N
XLogP7.77
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.07
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(4-bromophenyl)pyrimidine?
The IUPAC name of 2,4,6-tris(4-bromophenyl)pyrimidine (CID 635902) is 2,4,6-tris(4-bromophenyl)pyrimidine.
What is the SMILES notation for 2,4,6-tris(4-bromophenyl)pyrimidine?
The canonical SMILES for 2,4,6-tris(4-bromophenyl)pyrimidine is Brc1ccc(-c2cc(-c3ccc(Br)cc3)nc(-c3ccc(Br)cc3)n2)cc1.
What is the InChIKey of 2,4,6-tris(4-bromophenyl)pyrimidine?
The InChIKey is LXXQADRIIXEBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Br3N2/c23-17-7-1-14(2-8-17)20-13-21(15-3-9-18(24)10-4-15)27-22(26-20)16-5-11-19(25)12-6-16/h1-13H.
What are the key properties of 2,4,6-tris(4-bromophenyl)pyrimidine?
2,4,6-tris(4-bromophenyl)pyrimidine has a molecular weight of 545.07 g/mol, XLogP of 7.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(4-bromophenyl)pyrimidine is sourced from PubChem (CID 635902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).