2,4,6-tris(3-pyrimidin-5-ylphenyl)-1,3,5-triazine

C33H21N9 — CID 132917597

IUPAC2,4,6-tris(3-pyrimidin-5-ylphenyl)-1,3,5-triazine
SMILESc1cc(-c2cncnc2)cc(-c2nc(-c3cccc(-c4cncnc4)c3)nc(-c3cccc(-c4cncnc4)c3)n2)c1
InChIInChI=1S/C33H21N9/c1-4-22(28-13-34-19-35-14-28)10-25(7-1)31-40-32(26-8-2-5-23(11-26)29-15-36-20-37-16-29)42-33(41-31)27-9-3-6-24(12-27)30-17-38-21-39-18-30/h1-21H
InChIKeyVTJFHMXDKGXZFC-UHFFFAOYSA-N
MW543.59 g/mol
LogP6.24
Rot. Bonds6

About 2,4,6-tris(3-pyrimidin-5-ylphenyl)-1,3,5-triazine

2,4,6-tris(3-pyrimidin-5-ylphenyl)-1,3,5-triazine (PubChem CID 132917597) has the molecular formula C33H21N9 and a molecular weight of 543.59 g/mol. Its IUPAC name is 2,4,6-tris(3-pyrimidin-5-ylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2,4,6-tris(3-pyrimidin-5-ylphenyl)-1,3,5-triazine
PubChem CID132917597
Molecular FormulaC33H21N9
Molecular Weight543.59 g/mol
Exact Mass543.19
IUPAC Name2,4,6-tris(3-pyrimidin-5-ylphenyl)-1,3,5-triazine
SMILESc1cc(-c2cncnc2)cc(-c2nc(-c3cccc(-c4cncnc4)c3)nc(-c3cccc(-c4cncnc4)c3)n2)c1
InChIInChI=1S/C33H21N9/c1-4-22(28-13-34-19-35-14-28)10-25(7-1)31-40-32(26-8-2-5-23(11-26)29-15-36-20-37-16-29)42-33(41-31)27-9-3-6-24(12-27)30-17-38-21-39-18-30/h1-21H
InChIKeyVTJFHMXDKGXZFC-UHFFFAOYSA-N
XLogP6.24
TPSA116.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.59
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(3-pyrimidin-5-ylphenyl)-1,3,5-triazine?
The IUPAC name of 2,4,6-tris(3-pyrimidin-5-ylphenyl)-1,3,5-triazine (CID 132917597) is 2,4,6-tris(3-pyrimidin-5-ylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2,4,6-tris(3-pyrimidin-5-ylphenyl)-1,3,5-triazine?
The canonical SMILES for 2,4,6-tris(3-pyrimidin-5-ylphenyl)-1,3,5-triazine is c1cc(-c2cncnc2)cc(-c2nc(-c3cccc(-c4cncnc4)c3)nc(-c3cccc(-c4cncnc4)c3)n2)c1.
What is the InChIKey of 2,4,6-tris(3-pyrimidin-5-ylphenyl)-1,3,5-triazine?
The InChIKey is VTJFHMXDKGXZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21N9/c1-4-22(28-13-34-19-35-14-28)10-25(7-1)31-40-32(26-8-2-5-23(11-26)29-15-36-20-37-16-29)42-33(41-31)27-9-3-6-24(12-27)30-17-38-21-39-18-30/h1-21H.
What are the key properties of 2,4,6-tris(3-pyrimidin-5-ylphenyl)-1,3,5-triazine?
2,4,6-tris(3-pyrimidin-5-ylphenyl)-1,3,5-triazine has a molecular weight of 543.59 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(3-pyrimidin-5-ylphenyl)-1,3,5-triazine is sourced from PubChem (CID 132917597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).