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

C18H11Cl6N3O — CID 59172726

IUPAC[4-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]phenyl]methanol
SMILESOCc1ccc(-c2ccc(-c3nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n3)cc2)cc1
InChIInChI=1S/C18H11Cl6N3O/c19-17(20,21)15-25-14(26-16(27-15)18(22,23)24)13-7-5-12(6-8-13)11-3-1-10(9-28)2-4-11/h1-8,28H,9H2
InChIKeyZFSSFUYBYWZURX-UHFFFAOYSA-N
MW498.02 g/mol
LogP6.35
Rot. Bonds3

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

[4-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]phenyl]methanol (PubChem CID 59172726) has the molecular formula C18H11Cl6N3O and a molecular weight of 498.02 g/mol. Its IUPAC name is [4-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]phenyl]methanol
PubChem CID59172726
Molecular FormulaC18H11Cl6N3O
Molecular Weight498.02 g/mol
Exact Mass494.90
IUPAC Name[4-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]phenyl]methanol
SMILESOCc1ccc(-c2ccc(-c3nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n3)cc2)cc1
InChIInChI=1S/C18H11Cl6N3O/c19-17(20,21)15-25-14(26-16(27-15)18(22,23)24)13-7-5-12(6-8-13)11-3-1-10(9-28)2-4-11/h1-8,28H,9H2
InChIKeyZFSSFUYBYWZURX-UHFFFAOYSA-N
XLogP6.35
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.02
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [4-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]phenyl]methanol?
The IUPAC name of [4-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]phenyl]methanol (CID 59172726) is [4-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]phenyl]methanol.
What is the SMILES notation for [4-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]phenyl]methanol?
The canonical SMILES for [4-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]phenyl]methanol is OCc1ccc(-c2ccc(-c3nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n3)cc2)cc1.
What is the InChIKey of [4-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]phenyl]methanol?
The InChIKey is ZFSSFUYBYWZURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl6N3O/c19-17(20,21)15-25-14(26-16(27-15)18(22,23)24)13-7-5-12(6-8-13)11-3-1-10(9-28)2-4-11/h1-8,28H,9H2.
What are the key properties of [4-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]phenyl]methanol?
[4-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]phenyl]methanol has a molecular weight of 498.02 g/mol, XLogP of 6.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]phenyl]methanol is sourced from PubChem (CID 59172726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).