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

C27H26ClN3O2 — CID 135843600

IUPAC4-chloro-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol
SMILESCCCCCCOc1cc(O)c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1Cl
InChIInChI=1S/C27H26ClN3O2/c1-2-3-4-11-16-33-24-18-23(32)21(17-22(24)28)27-30-25(19-12-7-5-8-13-19)29-26(31-27)20-14-9-6-10-15-20/h5-10,12-15,17-18,32H,2-4,11,16H2,1H3
InChIKeyROMOVEOVEAWFBS-UHFFFAOYSA-N
MW459.98 g/mol
LogP7.19
Rot. Bonds9

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

4-chloro-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol (PubChem CID 135843600) has the molecular formula C27H26ClN3O2 and a molecular weight of 459.98 g/mol. Its IUPAC name is 4-chloro-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol.

Molecular Properties

Compound Name4-chloro-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol
PubChem CID135843600
Molecular FormulaC27H26ClN3O2
Molecular Weight459.98 g/mol
Exact Mass459.17
IUPAC Name4-chloro-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol
SMILESCCCCCCOc1cc(O)c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1Cl
InChIInChI=1S/C27H26ClN3O2/c1-2-3-4-11-16-33-24-18-23(32)21(17-22(24)28)27-30-25(19-12-7-5-8-13-19)29-26(31-27)20-14-9-6-10-15-20/h5-10,12-15,17-18,32H,2-4,11,16H2,1H3
InChIKeyROMOVEOVEAWFBS-UHFFFAOYSA-N
XLogP7.19
TPSA68.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.98
LogP ≤ 57.19
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(4,5-didecoxy-2-hydroxyphenyl)-1,3,5-triazin-2-yl]-4,5-didecoxyphenol
CID 136913141
2-[4,6-bis(4-phenoxyphenyl)-1,3,5-triazin-2-yl]-5-octoxyphenol
CID 135621952
2-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-4-hexyl-5-octoxyphenol
CID 135740037
2-(4-dodecoxy-2-methoxyphenyl)-4,6-diphenyl-1,3,5-triazine
CID 101057041
2-[4,6-bis(4-chlorophenyl)-1,3,5-triazin-2-yl]-5-hexoxyphenol;octane
CID 158984811
[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenyl] acetate
CID 18676250
2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 175139599
1-octoxyethyl 4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxybenzoate
CID 136934036
2-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-5-hexoxyphenol
CID 135581689
[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] octyl carbonate
CID 158677029
2-(4,6-dibenzyl-1,3,5-triazin-2-yl)-5-hexoxyphenol
CID 151805631
1,2,4-trichloro-5-undecoxybenzene
CID 518118

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol?
The IUPAC name of 4-chloro-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol (CID 135843600) is 4-chloro-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol.
What is the SMILES notation for 4-chloro-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol?
The canonical SMILES for 4-chloro-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol is CCCCCCOc1cc(O)c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1Cl.
What is the InChIKey of 4-chloro-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol?
The InChIKey is ROMOVEOVEAWFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O2/c1-2-3-4-11-16-33-24-18-23(32)21(17-22(24)28)27-30-25(19-12-7-5-8-13-19)29-26(31-27)20-14-9-6-10-15-20/h5-10,12-15,17-18,32H,2-4,11,16H2,1H3.
What are the key properties of 4-chloro-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol?
4-chloro-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol has a molecular weight of 459.98 g/mol, XLogP of 7.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol is sourced from PubChem (CID 135843600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).