2-[4,6-bis(4-chlorophenyl)-1,3,5-triazin-2-yl]-5-hexoxyphenol;octane

C35H43Cl2N3O2 — CID 158984811

IUPAC2-[4,6-bis(4-chlorophenyl)-1,3,5-triazin-2-yl]-5-hexoxyphenol;octane
SMILESCCCCCCCC.CCCCCCOc1ccc(-c2nc(-c3ccc(Cl)cc3)nc(-c3ccc(Cl)cc3)n2)c(O)c1
InChIInChI=1S/C27H25Cl2N3O2.C8H18/c1-2-3-4-5-16-34-22-14-15-23(24(33)17-22)27-31-25(18-6-10-20(28)11-7-18)30-26(32-27)19-8-12-21(29)13-9-19;1-3-5-7-8-6-4-2/h6-15,17,33H,2-5,16H2,1H3;3-8H2,1-2H3
InChIKeyJPLDMRQNEJNCGJ-UHFFFAOYSA-N
MW608.65 g/mol
LogP11.21
Rot. Bonds14

About 2-[4,6-bis(4-chlorophenyl)-1,3,5-triazin-2-yl]-5-hexoxyphenol;octane

2-[4,6-bis(4-chlorophenyl)-1,3,5-triazin-2-yl]-5-hexoxyphenol;octane (PubChem CID 158984811) has the molecular formula C35H43Cl2N3O2 and a molecular weight of 608.65 g/mol. Its IUPAC name is 2-[4,6-bis(4-chlorophenyl)-1,3,5-triazin-2-yl]-5-hexoxyphenol;octane.

Molecular Properties

Compound Name2-[4,6-bis(4-chlorophenyl)-1,3,5-triazin-2-yl]-5-hexoxyphenol;octane
PubChem CID158984811
Molecular FormulaC35H43Cl2N3O2
Molecular Weight608.65 g/mol
Exact Mass607.27
IUPAC Name2-[4,6-bis(4-chlorophenyl)-1,3,5-triazin-2-yl]-5-hexoxyphenol;octane
SMILESCCCCCCCC.CCCCCCOc1ccc(-c2nc(-c3ccc(Cl)cc3)nc(-c3ccc(Cl)cc3)n2)c(O)c1
InChIInChI=1S/C27H25Cl2N3O2.C8H18/c1-2-3-4-5-16-34-22-14-15-23(24(33)17-22)27-31-25(18-6-10-20(28)11-7-18)30-26(32-27)19-8-12-21(29)13-9-19;1-3-5-7-8-6-4-2/h6-15,17,33H,2-5,16H2,1H3;3-8H2,1-2H3
InChIKeyJPLDMRQNEJNCGJ-UHFFFAOYSA-N
XLogP11.21
TPSA68.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.65
LogP ≤ 511.21
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-methylphenyl)-1,3,5-triazin-2-yl]-5-hexoxyphenol
CID 135581689
2-[4,6-bis(4-phenoxyphenyl)-1,3,5-triazin-2-yl]-5-octoxyphenol
CID 135621952
ethyl 2-[4-[4-(4-chlorophenyl)-6-[4-(11-ethoxy-11-oxoundecoxy)-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]undecanoate
CID 136608110
2-[4-[4-[4-(2-acetyloxyethoxy)-2-hydroxyphenyl]-6-(4-chlorophenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]ethyl acetate
CID 135828192
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-anthracen-2-yl-6-ethoxy-1,3,5-triazin-2-yl)-5-dodecoxyphenol
CID 164768811
2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 175139599
2-(2-hydroxy-4-nonoxyphenyl)pyrimidin-5-ol
CID 137235231
2-(4,6-dibenzyl-1,3,5-triazin-2-yl)-5-hexoxyphenol
CID 151805631
[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] octyl carbonate
CID 158677029
2-[4-butoxy-6-(4-ethoxy-2-hydroxyphenyl)-1,3,5-triazin-2-yl]-5-ethoxyphenol
CID 135597459

Frequently Asked Questions

What is the IUPAC name of 2-[4,6-bis(4-chlorophenyl)-1,3,5-triazin-2-yl]-5-hexoxyphenol;octane?
The IUPAC name of 2-[4,6-bis(4-chlorophenyl)-1,3,5-triazin-2-yl]-5-hexoxyphenol;octane (CID 158984811) is 2-[4,6-bis(4-chlorophenyl)-1,3,5-triazin-2-yl]-5-hexoxyphenol;octane.
What is the SMILES notation for 2-[4,6-bis(4-chlorophenyl)-1,3,5-triazin-2-yl]-5-hexoxyphenol;octane?
The canonical SMILES for 2-[4,6-bis(4-chlorophenyl)-1,3,5-triazin-2-yl]-5-hexoxyphenol;octane is CCCCCCCC.CCCCCCOc1ccc(-c2nc(-c3ccc(Cl)cc3)nc(-c3ccc(Cl)cc3)n2)c(O)c1.
What is the InChIKey of 2-[4,6-bis(4-chlorophenyl)-1,3,5-triazin-2-yl]-5-hexoxyphenol;octane?
The InChIKey is JPLDMRQNEJNCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2N3O2.C8H18/c1-2-3-4-5-16-34-22-14-15-23(24(33)17-22)27-31-25(18-6-10-20(28)11-7-18)30-26(32-27)19-8-12-21(29)13-9-19;1-3-5-7-8-6-4-2/h6-15,17,33H,2-5,16H2,1H3;3-8H2,1-2H3.
What are the key properties of 2-[4,6-bis(4-chlorophenyl)-1,3,5-triazin-2-yl]-5-hexoxyphenol;octane?
2-[4,6-bis(4-chlorophenyl)-1,3,5-triazin-2-yl]-5-hexoxyphenol;octane has a molecular weight of 608.65 g/mol, XLogP of 11.21, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-bis(4-chlorophenyl)-1,3,5-triazin-2-yl]-5-hexoxyphenol;octane is sourced from PubChem (CID 158984811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).