2-[4-(2-phenylethenyl)phenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine

C19H11Cl6N3 — CID 54337424

IUPAC2-[4-(2-phenylethenyl)phenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine
SMILESClC(Cl)(Cl)c1nc(-c2ccc(C=Cc3ccccc3)cc2)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C19H11Cl6N3/c20-18(21,22)16-26-15(27-17(28-16)19(23,24)25)14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11H
InChIKeyTWMGONWXQSKRMH-UHFFFAOYSA-N
MW494.04 g/mol
LogP7.36
Rot. Bonds3

About 2-[4-(2-phenylethenyl)phenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine

2-[4-(2-phenylethenyl)phenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine (PubChem CID 54337424) has the molecular formula C19H11Cl6N3 and a molecular weight of 494.04 g/mol. Its IUPAC name is 2-[4-(2-phenylethenyl)phenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(2-phenylethenyl)phenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine
PubChem CID54337424
Molecular FormulaC19H11Cl6N3
Molecular Weight494.04 g/mol
Exact Mass490.91
IUPAC Name2-[4-(2-phenylethenyl)phenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine
SMILESClC(Cl)(Cl)c1nc(-c2ccc(C=Cc3ccccc3)cc2)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C19H11Cl6N3/c20-18(21,22)16-26-15(27-17(28-16)19(23,24)25)14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11H
InChIKeyTWMGONWXQSKRMH-UHFFFAOYSA-N
XLogP7.36
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.04
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-phenylethenyl)phenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine?
The IUPAC name of 2-[4-(2-phenylethenyl)phenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine (CID 54337424) is 2-[4-(2-phenylethenyl)phenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine.
What is the SMILES notation for 2-[4-(2-phenylethenyl)phenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine?
The canonical SMILES for 2-[4-(2-phenylethenyl)phenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine is ClC(Cl)(Cl)c1nc(-c2ccc(C=Cc3ccccc3)cc2)nc(C(Cl)(Cl)Cl)n1.
What is the InChIKey of 2-[4-(2-phenylethenyl)phenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine?
The InChIKey is TWMGONWXQSKRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl6N3/c20-18(21,22)16-26-15(27-17(28-16)19(23,24)25)14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11H.
What are the key properties of 2-[4-(2-phenylethenyl)phenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine?
2-[4-(2-phenylethenyl)phenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine has a molecular weight of 494.04 g/mol, XLogP of 7.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-phenylethenyl)phenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine is sourced from PubChem (CID 54337424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).