[4-[2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]ethenyl]phenyl]methanol

C20H13Cl6N3O — CID 58454526

IUPAC[4-[2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]ethenyl]phenyl]methanol
SMILESOCc1ccc(C=Cc2ccc(-c3nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n3)cc2)cc1
InChIInChI=1S/C20H13Cl6N3O/c21-19(22,23)17-27-16(28-18(29-17)20(24,25)26)15-9-7-13(8-10-15)2-1-12-3-5-14(11-30)6-4-12/h1-10,30H,11H2
InChIKeyARISSGPRGXEZGL-UHFFFAOYSA-N
MW524.06 g/mol
LogP6.85
Rot. Bonds4

About [4-[2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]ethenyl]phenyl]methanol

[4-[2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]ethenyl]phenyl]methanol (PubChem CID 58454526) has the molecular formula C20H13Cl6N3O and a molecular weight of 524.06 g/mol. Its IUPAC name is [4-[2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]ethenyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]ethenyl]phenyl]methanol
PubChem CID58454526
Molecular FormulaC20H13Cl6N3O
Molecular Weight524.06 g/mol
Exact Mass520.92
IUPAC Name[4-[2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]ethenyl]phenyl]methanol
SMILESOCc1ccc(C=Cc2ccc(-c3nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n3)cc2)cc1
InChIInChI=1S/C20H13Cl6N3O/c21-19(22,23)17-27-16(28-18(29-17)20(24,25)26)15-9-7-13(8-10-15)2-1-12-3-5-14(11-30)6-4-12/h1-10,30H,11H2
InChIKeyARISSGPRGXEZGL-UHFFFAOYSA-N
XLogP6.85
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.06
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [4-[2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]ethenyl]phenyl]methanol?
The IUPAC name of [4-[2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]ethenyl]phenyl]methanol (CID 58454526) is [4-[2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]ethenyl]phenyl]methanol.
What is the SMILES notation for [4-[2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]ethenyl]phenyl]methanol?
The canonical SMILES for [4-[2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]ethenyl]phenyl]methanol is OCc1ccc(C=Cc2ccc(-c3nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n3)cc2)cc1.
What is the InChIKey of [4-[2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]ethenyl]phenyl]methanol?
The InChIKey is ARISSGPRGXEZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl6N3O/c21-19(22,23)17-27-16(28-18(29-17)20(24,25)26)15-9-7-13(8-10-15)2-1-12-3-5-14(11-30)6-4-12/h1-10,30H,11H2.
What are the key properties of [4-[2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]ethenyl]phenyl]methanol?
[4-[2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]ethenyl]phenyl]methanol has a molecular weight of 524.06 g/mol, XLogP of 6.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]ethenyl]phenyl]methanol is sourced from PubChem (CID 58454526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).