2-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenyl-1,3,5-triazine

C21H17N3 — CID 134447786

IUPAC2-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenyl-1,3,5-triazine
SMILESC=C/C=C(\C=C)c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C21H17N3/c1-3-11-16(4-2)19-22-20(17-12-7-5-8-13-17)24-21(23-19)18-14-9-6-10-15-18/h3-15H,1-2H2/b16-11+
InChIKeyLIXNENIZSSSTPQ-LFIBNONCSA-N
MW311.39 g/mol
LogP4.96
Rot. Bonds5

About 2-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenyl-1,3,5-triazine

2-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 134447786) has the molecular formula C21H17N3 and a molecular weight of 311.39 g/mol. Its IUPAC name is 2-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenyl-1,3,5-triazine
PubChem CID134447786
Molecular FormulaC21H17N3
Molecular Weight311.39 g/mol
Exact Mass311.14
IUPAC Name2-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenyl-1,3,5-triazine
SMILESC=C/C=C(\C=C)c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C21H17N3/c1-3-11-16(4-2)19-22-20(17-12-7-5-8-13-17)24-21(23-19)18-14-9-6-10-15-18/h3-15H,1-2H2/b16-11+
InChIKeyLIXNENIZSSSTPQ-LFIBNONCSA-N
XLogP4.96
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenyl-1,3,5-triazine (CID 134447786) is 2-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenyl-1,3,5-triazine is C=C/C=C(\C=C)c1nc(-c2ccccc2)nc(-c2ccccc2)n1.
What is the InChIKey of 2-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is LIXNENIZSSSTPQ-LFIBNONCSA-N. The full InChI is InChI=1S/C21H17N3/c1-3-11-16(4-2)19-22-20(17-12-7-5-8-13-17)24-21(23-19)18-14-9-6-10-15-18/h3-15H,1-2H2/b16-11+.
What are the key properties of 2-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenyl-1,3,5-triazine?
2-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 311.39 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 134447786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).