2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol

C27H27N3O2 — CID 4992761

IUPAC2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol
SMILESCCCCCCOc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(O)c1
InChIInChI=1S/C27H27N3O2/c1-2-3-4-11-18-32-22-16-17-23(24(31)19-22)27-29-25(20-12-7-5-8-13-20)28-26(30-27)21-14-9-6-10-15-21/h5-10,12-17,19,31H,2-4,11,18H2,1H3
InChIKeyLEVFXWNQQSSNAC-UHFFFAOYSA-N
MW425.53 g/mol
LogP6.54
Rot. Bonds9

About 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol

2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol (PubChem CID 4992761) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol.

Molecular Properties

Compound Name2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol
PubChem CID4992761
Molecular FormulaC27H27N3O2
Molecular Weight425.53 g/mol
Exact Mass425.21
IUPAC Name2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol
SMILESCCCCCCOc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(O)c1
InChIInChI=1S/C27H27N3O2/c1-2-3-4-11-18-32-22-16-17-23(24(31)19-22)27-29-25(20-12-7-5-8-13-20)28-26(30-27)21-14-9-6-10-15-21/h5-10,12-17,19,31H,2-4,11,18H2,1H3
InChIKeyLEVFXWNQQSSNAC-UHFFFAOYSA-N
XLogP6.54
TPSA68.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol?
The IUPAC name of 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol (CID 4992761) is 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol.
What is the SMILES notation for 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol?
The canonical SMILES for 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol is CCCCCCOc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(O)c1.
What is the InChIKey of 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol?
The InChIKey is LEVFXWNQQSSNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2/c1-2-3-4-11-18-32-22-16-17-23(24(31)19-22)27-29-25(20-12-7-5-8-13-20)28-26(30-27)21-14-9-6-10-15-21/h5-10,12-17,19,31H,2-4,11,18H2,1H3.
What are the key properties of 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol?
2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol has a molecular weight of 425.53 g/mol, XLogP of 6.54, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol is sourced from PubChem (CID 4992761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).