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

C29H31N3O2 — CID 135581689

IUPAC2-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-5-hexoxyphenol
SMILESCCCCCCOc1ccc(-c2nc(-c3ccc(C)cc3)nc(-c3ccc(C)cc3)n2)c(O)c1
InChIInChI=1S/C29H31N3O2/c1-4-5-6-7-18-34-24-16-17-25(26(33)19-24)29-31-27(22-12-8-20(2)9-13-22)30-28(32-29)23-14-10-21(3)11-15-23/h8-17,19,33H,4-7,18H2,1-3H3
InChIKeyLMLAQSFPWCRXNX-UHFFFAOYSA-N
MW453.59 g/mol
LogP7.15
Rot. Bonds9

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

2-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-5-hexoxyphenol (PubChem CID 135581689) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 2-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-5-hexoxyphenol.

Molecular Properties

Compound Name2-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-5-hexoxyphenol
PubChem CID135581689
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Name2-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-5-hexoxyphenol
SMILESCCCCCCOc1ccc(-c2nc(-c3ccc(C)cc3)nc(-c3ccc(C)cc3)n2)c(O)c1
InChIInChI=1S/C29H31N3O2/c1-4-5-6-7-18-34-24-16-17-25(26(33)19-24)29-31-27(22-12-8-20(2)9-13-22)30-28(32-29)23-14-10-21(3)11-15-23/h8-17,19,33H,4-7,18H2,1-3H3
InChIKeyLMLAQSFPWCRXNX-UHFFFAOYSA-N
XLogP7.15
TPSA68.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 57.15
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-chlorophenyl)-1,3,5-triazin-2-yl]-5-hexoxyphenol;octane
CID 158984811
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-[4,6-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
2-(4-anthracen-2-yl-6-ethoxy-1,3,5-triazin-2-yl)-5-dodecoxyphenol
CID 164768811
2-(2-hydroxy-4-nonoxyphenyl)pyrimidin-5-ol
CID 137235231
[4-[4-(2-hexoxyethoxy)-2-hydroxyphenyl]-6-(4-methylbenzoyl)-1,3,5-triazin-2-yl]-(4-methylphenyl)methanone
CID 135829598
2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-propoxyphenol
CID 135736962
bis[2-[4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]ethyl] dodecanedioate;bis[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl] decanedioate;bis[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl] dodecanedioate;bis[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl] hexanedioate;bis[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl] octanedioate
CID 158563004
2-[4-(2-methylphenyl)-1,3,5-triazin-2-yl]-5-octoxyphenol
CID 141239106
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-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-5-hexoxyphenol?
The IUPAC name of 2-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-5-hexoxyphenol (CID 135581689) is 2-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-5-hexoxyphenol.
What is the SMILES notation for 2-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-5-hexoxyphenol?
The canonical SMILES for 2-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-5-hexoxyphenol is CCCCCCOc1ccc(-c2nc(-c3ccc(C)cc3)nc(-c3ccc(C)cc3)n2)c(O)c1.
What is the InChIKey of 2-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-5-hexoxyphenol?
The InChIKey is LMLAQSFPWCRXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-4-5-6-7-18-34-24-16-17-25(26(33)19-24)29-31-27(22-12-8-20(2)9-13-22)30-28(32-29)23-14-10-21(3)11-15-23/h8-17,19,33H,4-7,18H2,1-3H3.
What are the key properties of 2-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-5-hexoxyphenol?
2-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-5-hexoxyphenol has a molecular weight of 453.59 g/mol, XLogP of 7.15, 9 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-methylphenyl)-1,3,5-triazin-2-yl]-5-hexoxyphenol is sourced from PubChem (CID 135581689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).