2,4,6-tris[4-(2,2-dimethylpropyl)phenyl]-1,3,5-triazine

C36H45N3 — CID 140828529

IUPAC2,4,6-tris[4-(2,2-dimethylpropyl)phenyl]-1,3,5-triazine
SMILESCC(C)(C)Cc1ccc(-c2nc(-c3ccc(CC(C)(C)C)cc3)nc(-c3ccc(CC(C)(C)C)cc3)n2)cc1
InChIInChI=1S/C36H45N3/c1-34(2,3)22-25-10-16-28(17-11-25)31-37-32(29-18-12-26(13-19-29)23-35(4,5)6)39-33(38-31)30-20-14-27(15-21-30)24-36(7,8)9/h10-21H,22-24H2,1-9H3
InChIKeyHCNUSWSSEMHYQG-UHFFFAOYSA-N
MW519.78 g/mol
LogP9.64
Rot. Bonds6

About 2,4,6-tris[4-(2,2-dimethylpropyl)phenyl]-1,3,5-triazine

2,4,6-tris[4-(2,2-dimethylpropyl)phenyl]-1,3,5-triazine (PubChem CID 140828529) has the molecular formula C36H45N3 and a molecular weight of 519.78 g/mol. Its IUPAC name is 2,4,6-tris[4-(2,2-dimethylpropyl)phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4,6-tris[4-(2,2-dimethylpropyl)phenyl]-1,3,5-triazine
PubChem CID140828529
Molecular FormulaC36H45N3
Molecular Weight519.78 g/mol
Exact Mass519.36
IUPAC Name2,4,6-tris[4-(2,2-dimethylpropyl)phenyl]-1,3,5-triazine
SMILESCC(C)(C)Cc1ccc(-c2nc(-c3ccc(CC(C)(C)C)cc3)nc(-c3ccc(CC(C)(C)C)cc3)n2)cc1
InChIInChI=1S/C36H45N3/c1-34(2,3)22-25-10-16-28(17-11-25)31-37-32(29-18-12-26(13-19-29)23-35(4,5)6)39-33(38-31)30-20-14-27(15-21-30)24-36(7,8)9/h10-21H,22-24H2,1-9H3
InChIKeyHCNUSWSSEMHYQG-UHFFFAOYSA-N
XLogP9.64
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.78
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris[4-(2,2-dimethylpropyl)phenyl]-1,3,5-triazine?
The IUPAC name of 2,4,6-tris[4-(2,2-dimethylpropyl)phenyl]-1,3,5-triazine (CID 140828529) is 2,4,6-tris[4-(2,2-dimethylpropyl)phenyl]-1,3,5-triazine.
What is the SMILES notation for 2,4,6-tris[4-(2,2-dimethylpropyl)phenyl]-1,3,5-triazine?
The canonical SMILES for 2,4,6-tris[4-(2,2-dimethylpropyl)phenyl]-1,3,5-triazine is CC(C)(C)Cc1ccc(-c2nc(-c3ccc(CC(C)(C)C)cc3)nc(-c3ccc(CC(C)(C)C)cc3)n2)cc1.
What is the InChIKey of 2,4,6-tris[4-(2,2-dimethylpropyl)phenyl]-1,3,5-triazine?
The InChIKey is HCNUSWSSEMHYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N3/c1-34(2,3)22-25-10-16-28(17-11-25)31-37-32(29-18-12-26(13-19-29)23-35(4,5)6)39-33(38-31)30-20-14-27(15-21-30)24-36(7,8)9/h10-21H,22-24H2,1-9H3.
What are the key properties of 2,4,6-tris[4-(2,2-dimethylpropyl)phenyl]-1,3,5-triazine?
2,4,6-tris[4-(2,2-dimethylpropyl)phenyl]-1,3,5-triazine has a molecular weight of 519.78 g/mol, XLogP of 9.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris[4-(2,2-dimethylpropyl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 140828529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).