2-(4-methylphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-phenyl-4,6-bis(trichloromethyl)-1,3,5-triazine

C23H12Cl12N6 — CID 90932062

IUPAC2-(4-methylphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-phenyl-4,6-bis(trichloromethyl)-1,3,5-triazine
SMILESCc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1.ClC(Cl)(Cl)c1nc(-c2ccccc2)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C12H7Cl6N3.C11H5Cl6N3/c1-6-2-4-7(5-3-6)8-19-9(11(13,14)15)21-10(20-8)12(16,17)18;12-10(13,14)8-18-7(6-4-2-1-3-5-6)19-9(20-8)11(15,16)17/h2-5H,1H3;1-5H
InChIKeyWPMKGYFVBVYQES-UHFFFAOYSA-N
MW797.83 g/mol
LogP10.69
Rot. Bonds2

About 2-(4-methylphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-phenyl-4,6-bis(trichloromethyl)-1,3,5-triazine

2-(4-methylphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-phenyl-4,6-bis(trichloromethyl)-1,3,5-triazine (PubChem CID 90932062) has the molecular formula C23H12Cl12N6 and a molecular weight of 797.83 g/mol. Its IUPAC name is 2-(4-methylphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-phenyl-4,6-bis(trichloromethyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(4-methylphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-phenyl-4,6-bis(trichloromethyl)-1,3,5-triazine
PubChem CID90932062
Molecular FormulaC23H12Cl12N6
Molecular Weight797.83 g/mol
Exact Mass791.74
IUPAC Name2-(4-methylphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-phenyl-4,6-bis(trichloromethyl)-1,3,5-triazine
SMILESCc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1.ClC(Cl)(Cl)c1nc(-c2ccccc2)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C12H7Cl6N3.C11H5Cl6N3/c1-6-2-4-7(5-3-6)8-19-9(11(13,14)15)21-10(20-8)12(16,17)18;12-10(13,14)8-18-7(6-4-2-1-3-5-6)19-9(20-8)11(15,16)17/h2-5H,1H3;1-5H
InChIKeyWPMKGYFVBVYQES-UHFFFAOYSA-N
XLogP10.69
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.83
LogP ≤ 510.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-phenyl-4,6-bis(trichloromethyl)-1,3,5-triazine?
The IUPAC name of 2-(4-methylphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-phenyl-4,6-bis(trichloromethyl)-1,3,5-triazine (CID 90932062) is 2-(4-methylphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-phenyl-4,6-bis(trichloromethyl)-1,3,5-triazine.
What is the SMILES notation for 2-(4-methylphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-phenyl-4,6-bis(trichloromethyl)-1,3,5-triazine?
The canonical SMILES for 2-(4-methylphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-phenyl-4,6-bis(trichloromethyl)-1,3,5-triazine is Cc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1.ClC(Cl)(Cl)c1nc(-c2ccccc2)nc(C(Cl)(Cl)Cl)n1.
What is the InChIKey of 2-(4-methylphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-phenyl-4,6-bis(trichloromethyl)-1,3,5-triazine?
The InChIKey is WPMKGYFVBVYQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl6N3.C11H5Cl6N3/c1-6-2-4-7(5-3-6)8-19-9(11(13,14)15)21-10(20-8)12(16,17)18;12-10(13,14)8-18-7(6-4-2-1-3-5-6)19-9(20-8)11(15,16)17/h2-5H,1H3;1-5H.
What are the key properties of 2-(4-methylphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-phenyl-4,6-bis(trichloromethyl)-1,3,5-triazine?
2-(4-methylphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-phenyl-4,6-bis(trichloromethyl)-1,3,5-triazine has a molecular weight of 797.83 g/mol, XLogP of 10.69, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-phenyl-4,6-bis(trichloromethyl)-1,3,5-triazine is sourced from PubChem (CID 90932062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).