[2-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-octoxyphenyl] acetate

C39H49N3O3 — CID 18676242

IUPAC[2-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-octoxyphenyl] acetate
SMILESCCCCCCCCOc1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(C(C)(C)C)cc3)n2)c(OC(C)=O)c1
InChIInChI=1S/C39H49N3O3/c1-9-10-11-12-13-14-25-44-32-23-24-33(34(26-32)45-27(2)43)37-41-35(28-15-19-30(20-16-28)38(3,4)5)40-36(42-37)29-17-21-31(22-18-29)39(6,7)8/h15-24,26H,9-14,25H2,1-8H3
InChIKeyDHWYCNQBVCDSEZ-UHFFFAOYSA-N
MW607.84 g/mol
LogP10.13
Rot. Bonds12

About [2-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-octoxyphenyl] acetate

[2-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-octoxyphenyl] acetate (PubChem CID 18676242) has the molecular formula C39H49N3O3 and a molecular weight of 607.84 g/mol. Its IUPAC name is [2-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-octoxyphenyl] acetate.

Molecular Properties

Compound Name[2-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-octoxyphenyl] acetate
PubChem CID18676242
Molecular FormulaC39H49N3O3
Molecular Weight607.84 g/mol
Exact Mass607.38
IUPAC Name[2-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-octoxyphenyl] acetate
SMILESCCCCCCCCOc1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(C(C)(C)C)cc3)n2)c(OC(C)=O)c1
InChIInChI=1S/C39H49N3O3/c1-9-10-11-12-13-14-25-44-32-23-24-33(34(26-32)45-27(2)43)37-41-35(28-15-19-30(20-16-28)38(3,4)5)40-36(42-37)29-17-21-31(22-18-29)39(6,7)8/h15-24,26H,9-14,25H2,1-8H3
InChIKeyDHWYCNQBVCDSEZ-UHFFFAOYSA-N
XLogP10.13
TPSA74.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.84
LogP ≤ 510.13
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-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenyl] acetate
CID 18676250
2-(4-dodecoxy-2-methoxyphenyl)-4,6-diphenyl-1,3,5-triazine
CID 101057041
2-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-5-hexoxyphenol
CID 135581689
2-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-4-hexyl-5-octoxyphenol
CID 135740037
2-[4,6-bis(4-chlorophenyl)-1,3,5-triazin-2-yl]-5-hexoxyphenol;octane
CID 158984811
2-[4,6-bis(4-phenoxyphenyl)-1,3,5-triazin-2-yl]-5-octoxyphenol
CID 135621952
2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 175139599
(7-hexoxynaphthalen-1-yl) acetate
CID 150519564
4-[2-(4-nonoxyphenyl)-4-octoxyphenyl]benzoic acid
CID 67789630
3-(4-hexoxyphenyl)-4-(4-octoxyphenyl)benzoic acid
CID 154106554
4-(4-decoxyphenyl)-3-fluorobenzoic acid
CID 15156905
ethyl 2-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-2-hexyl-5-hydroxyphenoxy]acetate
CID 135740038

Frequently Asked Questions

What is the IUPAC name of [2-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-octoxyphenyl] acetate?
The IUPAC name of [2-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-octoxyphenyl] acetate (CID 18676242) is [2-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-octoxyphenyl] acetate.
What is the SMILES notation for [2-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-octoxyphenyl] acetate?
The canonical SMILES for [2-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-octoxyphenyl] acetate is CCCCCCCCOc1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(C(C)(C)C)cc3)n2)c(OC(C)=O)c1.
What is the InChIKey of [2-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-octoxyphenyl] acetate?
The InChIKey is DHWYCNQBVCDSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49N3O3/c1-9-10-11-12-13-14-25-44-32-23-24-33(34(26-32)45-27(2)43)37-41-35(28-15-19-30(20-16-28)38(3,4)5)40-36(42-37)29-17-21-31(22-18-29)39(6,7)8/h15-24,26H,9-14,25H2,1-8H3.
What are the key properties of [2-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-octoxyphenyl] acetate?
[2-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-octoxyphenyl] acetate has a molecular weight of 607.84 g/mol, XLogP of 10.13, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-octoxyphenyl] acetate is sourced from PubChem (CID 18676242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).