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

C29H31N3O2 — CID 151805631

IUPAC2-(4,6-dibenzyl-1,3,5-triazin-2-yl)-5-hexoxyphenol
SMILESCCCCCCOc1ccc(-c2nc(Cc3ccccc3)nc(Cc3ccccc3)n2)c(O)c1
InChIInChI=1S/C29H31N3O2/c1-2-3-4-11-18-34-24-16-17-25(26(33)21-24)29-31-27(19-22-12-7-5-8-13-22)30-28(32-29)20-23-14-9-6-10-15-23/h5-10,12-17,21,33H,2-4,11,18-20H2,1H3
InChIKeyRZNUWRXZWANJCG-UHFFFAOYSA-N
MW453.59 g/mol
LogP6.38
Rot. Bonds11

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

2-(4,6-dibenzyl-1,3,5-triazin-2-yl)-5-hexoxyphenol (PubChem CID 151805631) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 2-(4,6-dibenzyl-1,3,5-triazin-2-yl)-5-hexoxyphenol.

Molecular Properties

Compound Name2-(4,6-dibenzyl-1,3,5-triazin-2-yl)-5-hexoxyphenol
PubChem CID151805631
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Name2-(4,6-dibenzyl-1,3,5-triazin-2-yl)-5-hexoxyphenol
SMILESCCCCCCOc1ccc(-c2nc(Cc3ccccc3)nc(Cc3ccccc3)n2)c(O)c1
InChIInChI=1S/C29H31N3O2/c1-2-3-4-11-18-34-24-16-17-25(26(33)21-24)29-31-27(19-22-12-7-5-8-13-22)30-28(32-29)20-23-14-9-6-10-15-23/h5-10,12-17,21,33H,2-4,11,18-20H2,1H3
InChIKeyRZNUWRXZWANJCG-UHFFFAOYSA-N
XLogP6.38
TPSA68.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 56.38
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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Related Compounds

2-[4,6-bis(4-phenoxyphenyl)-1,3,5-triazin-2-yl]-5-octoxyphenol
CID 135621952
2-benzyl-5-octoxyphenol
CID 143162484
2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 175139599
2-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-5-hexoxyphenol
CID 135581689
2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-tridecoxyphenol
CID 135828198
2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-octoxyphenol
CID 161357419
2-[4-(2-methylphenyl)-1,3,5-triazin-2-yl]-5-octoxyphenol
CID 141239106
5-dodecoxy-2-(4-dodecoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)phenol
CID 164768607
2-[4,6-bis(4-chlorophenyl)-1,3,5-triazin-2-yl]-5-hexoxyphenol;octane
CID 158984811
2-(2-hydroxy-4-nonoxyphenyl)pyrimidin-5-ol
CID 137235231
2-(4-anthracen-2-yl-6-ethoxy-1,3,5-triazin-2-yl)-5-dodecoxyphenol
CID 164768811
5-butoxy-2-phenylphenol
CID 70451587

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dibenzyl-1,3,5-triazin-2-yl)-5-hexoxyphenol?
The IUPAC name of 2-(4,6-dibenzyl-1,3,5-triazin-2-yl)-5-hexoxyphenol (CID 151805631) is 2-(4,6-dibenzyl-1,3,5-triazin-2-yl)-5-hexoxyphenol.
What is the SMILES notation for 2-(4,6-dibenzyl-1,3,5-triazin-2-yl)-5-hexoxyphenol?
The canonical SMILES for 2-(4,6-dibenzyl-1,3,5-triazin-2-yl)-5-hexoxyphenol is CCCCCCOc1ccc(-c2nc(Cc3ccccc3)nc(Cc3ccccc3)n2)c(O)c1.
What is the InChIKey of 2-(4,6-dibenzyl-1,3,5-triazin-2-yl)-5-hexoxyphenol?
The InChIKey is RZNUWRXZWANJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-2-3-4-11-18-34-24-16-17-25(26(33)21-24)29-31-27(19-22-12-7-5-8-13-22)30-28(32-29)20-23-14-9-6-10-15-23/h5-10,12-17,21,33H,2-4,11,18-20H2,1H3.
What are the key properties of 2-(4,6-dibenzyl-1,3,5-triazin-2-yl)-5-hexoxyphenol?
2-(4,6-dibenzyl-1,3,5-triazin-2-yl)-5-hexoxyphenol has a molecular weight of 453.59 g/mol, XLogP of 6.38, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dibenzyl-1,3,5-triazin-2-yl)-5-hexoxyphenol is sourced from PubChem (CID 151805631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).