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

C27H15N3 — CID 102510553

IUPAC2,4,6-tris(4-ethynylphenyl)-1,3,5-triazine
SMILESC#Cc1ccc(-c2nc(-c3ccc(C#C)cc3)nc(-c3ccc(C#C)cc3)n2)cc1
InChIInChI=1S/C27H15N3/c1-4-19-7-13-22(14-8-19)25-28-26(23-15-9-20(5-2)10-16-23)30-27(29-25)24-17-11-21(6-3)12-18-24/h1-3,7-18H
InChIKeySSAOTGYMADTRMZ-UHFFFAOYSA-N
MW381.44 g/mol
LogP4.82
Rot. Bonds3

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

2,4,6-tris(4-ethynylphenyl)-1,3,5-triazine (PubChem CID 102510553) has the molecular formula C27H15N3 and a molecular weight of 381.44 g/mol. Its IUPAC name is 2,4,6-tris(4-ethynylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2,4,6-tris(4-ethynylphenyl)-1,3,5-triazine
PubChem CID102510553
Molecular FormulaC27H15N3
Molecular Weight381.44 g/mol
Exact Mass381.13
IUPAC Name2,4,6-tris(4-ethynylphenyl)-1,3,5-triazine
SMILESC#Cc1ccc(-c2nc(-c3ccc(C#C)cc3)nc(-c3ccc(C#C)cc3)n2)cc1
InChIInChI=1S/C27H15N3/c1-4-19-7-13-22(14-8-19)25-28-26(23-15-9-20(5-2)10-16-23)30-27(29-25)24-17-11-21(6-3)12-18-24/h1-3,7-18H
InChIKeySSAOTGYMADTRMZ-UHFFFAOYSA-N
XLogP4.82
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(4-ethynylphenyl)-1,3,5-triazine?
The IUPAC name of 2,4,6-tris(4-ethynylphenyl)-1,3,5-triazine (CID 102510553) is 2,4,6-tris(4-ethynylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2,4,6-tris(4-ethynylphenyl)-1,3,5-triazine?
The canonical SMILES for 2,4,6-tris(4-ethynylphenyl)-1,3,5-triazine is C#Cc1ccc(-c2nc(-c3ccc(C#C)cc3)nc(-c3ccc(C#C)cc3)n2)cc1.
What is the InChIKey of 2,4,6-tris(4-ethynylphenyl)-1,3,5-triazine?
The InChIKey is SSAOTGYMADTRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15N3/c1-4-19-7-13-22(14-8-19)25-28-26(23-15-9-20(5-2)10-16-23)30-27(29-25)24-17-11-21(6-3)12-18-24/h1-3,7-18H.
What are the key properties of 2,4,6-tris(4-ethynylphenyl)-1,3,5-triazine?
2,4,6-tris(4-ethynylphenyl)-1,3,5-triazine has a molecular weight of 381.44 g/mol, XLogP of 4.82, 3 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-ethynylphenyl)-1,3,5-triazine is sourced from PubChem (CID 102510553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).