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

C54H54N6 — CID 139083580

IUPAC2,4,6-tris(2,4-dimethylphenyl)-1,3,5-triazine
SMILESCc1ccc(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(C)cc3C)n2)c(C)c1.Cc1ccc(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(C)cc3C)n2)c(C)c1
InChIInChI=1S/2C27H27N3/c2*1-16-7-10-22(19(4)13-16)25-28-26(23-11-8-17(2)14-20(23)5)30-27(29-25)24-12-9-18(3)15-21(24)6/h2*7-15H,1-6H3
InChIKeyNBQDRQJCLRMAEG-UHFFFAOYSA-N
MW787.07 g/mol
LogP13.45
Rot. Bonds6

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

2,4,6-tris(2,4-dimethylphenyl)-1,3,5-triazine (PubChem CID 139083580) has the molecular formula C54H54N6 and a molecular weight of 787.07 g/mol. Its IUPAC name is 2,4,6-tris(2,4-dimethylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2,4,6-tris(2,4-dimethylphenyl)-1,3,5-triazine
PubChem CID139083580
Molecular FormulaC54H54N6
Molecular Weight787.07 g/mol
Exact Mass786.44
IUPAC Name2,4,6-tris(2,4-dimethylphenyl)-1,3,5-triazine
SMILESCc1ccc(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(C)cc3C)n2)c(C)c1.Cc1ccc(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(C)cc3C)n2)c(C)c1
InChIInChI=1S/2C27H27N3/c2*1-16-7-10-22(19(4)13-16)25-28-26(23-11-8-17(2)14-20(23)5)30-27(29-25)24-12-9-18(3)15-21(24)6/h2*7-15H,1-6H3
InChIKeyNBQDRQJCLRMAEG-UHFFFAOYSA-N
XLogP13.45
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.07
LogP ≤ 513.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(2,4-dimethylphenyl)-1,3,5-triazine?
The IUPAC name of 2,4,6-tris(2,4-dimethylphenyl)-1,3,5-triazine (CID 139083580) is 2,4,6-tris(2,4-dimethylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2,4,6-tris(2,4-dimethylphenyl)-1,3,5-triazine?
The canonical SMILES for 2,4,6-tris(2,4-dimethylphenyl)-1,3,5-triazine is Cc1ccc(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(C)cc3C)n2)c(C)c1.Cc1ccc(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(C)cc3C)n2)c(C)c1.
What is the InChIKey of 2,4,6-tris(2,4-dimethylphenyl)-1,3,5-triazine?
The InChIKey is NBQDRQJCLRMAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H27N3/c2*1-16-7-10-22(19(4)13-16)25-28-26(23-11-8-17(2)14-20(23)5)30-27(29-25)24-12-9-18(3)15-21(24)6/h2*7-15H,1-6H3.
What are the key properties of 2,4,6-tris(2,4-dimethylphenyl)-1,3,5-triazine?
2,4,6-tris(2,4-dimethylphenyl)-1,3,5-triazine has a molecular weight of 787.07 g/mol, XLogP of 13.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(2,4-dimethylphenyl)-1,3,5-triazine is sourced from PubChem (CID 139083580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).