[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenyl] acetate

C29H29N3O3 — CID 18676250

IUPAC[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenyl] acetate
SMILESCCCCCCOc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(OC(C)=O)c1
InChIInChI=1S/C29H29N3O3/c1-3-4-5-12-19-34-24-17-18-25(26(20-24)35-21(2)33)29-31-27(22-13-8-6-9-14-22)30-28(32-29)23-15-10-7-11-16-23/h6-11,13-18,20H,3-5,12,19H2,1-2H3
InChIKeyXIQNAAYOWQOMQA-UHFFFAOYSA-N
MW467.57 g/mol
LogP6.76
Rot. Bonds10

About [2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenyl] acetate

[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenyl] acetate (PubChem CID 18676250) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is [2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenyl] acetate.

Molecular Properties

Compound Name[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenyl] acetate
PubChem CID18676250
Molecular FormulaC29H29N3O3
Molecular Weight467.57 g/mol
Exact Mass467.22
IUPAC Name[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenyl] acetate
SMILESCCCCCCOc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(OC(C)=O)c1
InChIInChI=1S/C29H29N3O3/c1-3-4-5-12-19-34-24-17-18-25(26(20-24)35-21(2)33)29-31-27(22-13-8-6-9-14-22)30-28(32-29)23-15-10-7-11-16-23/h6-11,13-18,20H,3-5,12,19H2,1-2H3
InChIKeyXIQNAAYOWQOMQA-UHFFFAOYSA-N
XLogP6.76
TPSA74.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-octoxyphenyl] acetate
CID 18676242
2-(4-dodecoxy-2-methoxyphenyl)-4,6-diphenyl-1,3,5-triazine
CID 101057041
2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 175139599
2-[4,6-bis(4-phenoxyphenyl)-1,3,5-triazin-2-yl]-5-octoxyphenol
CID 135621952
[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] octyl carbonate
CID 158677029
(3-octoxy-4-phenylphenyl) 4-heptoxybenzoate
CID 139630233
(7-hexoxynaphthalen-1-yl) acetate
CID 150519564
2-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-5-hexoxyphenol
CID 135581689
5-dodecoxy-2-phenylbenzoic acid
CID 23289015
2-[4,6-bis(4-chlorophenyl)-1,3,5-triazin-2-yl]-5-hexoxyphenol;octane
CID 158984811
4-chloro-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol
CID 135843600
2-(4,6-dibenzyl-1,3,5-triazin-2-yl)-5-hexoxyphenol
CID 151805631

Frequently Asked Questions

What is the IUPAC name of [2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenyl] acetate?
The IUPAC name of [2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenyl] acetate (CID 18676250) is [2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenyl] acetate.
What is the SMILES notation for [2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenyl] acetate?
The canonical SMILES for [2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenyl] acetate is CCCCCCOc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(OC(C)=O)c1.
What is the InChIKey of [2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenyl] acetate?
The InChIKey is XIQNAAYOWQOMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3/c1-3-4-5-12-19-34-24-17-18-25(26(20-24)35-21(2)33)29-31-27(22-13-8-6-9-14-22)30-28(32-29)23-15-10-7-11-16-23/h6-11,13-18,20H,3-5,12,19H2,1-2H3.
What are the key properties of [2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenyl] acetate?
[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenyl] acetate has a molecular weight of 467.57 g/mol, XLogP of 6.76, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenyl] acetate is sourced from PubChem (CID 18676250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).