4-(4-anthracen-9-yl-6-propoxy-1,3,5-triazin-2-yl)benzene-1,3-diol

C26H21N3O3 — CID 164768390

IUPAC4-(4-anthracen-9-yl-6-propoxy-1,3,5-triazin-2-yl)benzene-1,3-diol
SMILESCCCOc1nc(-c2ccc(O)cc2O)nc(-c2c3ccccc3cc3ccccc23)n1
InChIInChI=1S/C26H21N3O3/c1-2-13-32-26-28-24(21-12-11-18(30)15-22(21)31)27-25(29-26)23-19-9-5-3-7-16(19)14-17-8-4-6-10-20(17)23/h3-12,14-15,30-31H,2,13H2,1H3
InChIKeyOKTRJGVYHUMYCH-UHFFFAOYSA-N
MW423.47 g/mol
LogP5.71
Rot. Bonds5

About 4-(4-anthracen-9-yl-6-propoxy-1,3,5-triazin-2-yl)benzene-1,3-diol

4-(4-anthracen-9-yl-6-propoxy-1,3,5-triazin-2-yl)benzene-1,3-diol (PubChem CID 164768390) has the molecular formula C26H21N3O3 and a molecular weight of 423.47 g/mol. Its IUPAC name is 4-(4-anthracen-9-yl-6-propoxy-1,3,5-triazin-2-yl)benzene-1,3-diol.

Molecular Properties

Compound Name4-(4-anthracen-9-yl-6-propoxy-1,3,5-triazin-2-yl)benzene-1,3-diol
PubChem CID164768390
Molecular FormulaC26H21N3O3
Molecular Weight423.47 g/mol
Exact Mass423.16
IUPAC Name4-(4-anthracen-9-yl-6-propoxy-1,3,5-triazin-2-yl)benzene-1,3-diol
SMILESCCCOc1nc(-c2ccc(O)cc2O)nc(-c2c3ccccc3cc3ccccc23)n1
InChIInChI=1S/C26H21N3O3/c1-2-13-32-26-28-24(21-12-11-18(30)15-22(21)31)27-25(29-26)23-19-9-5-3-7-16(19)14-17-8-4-6-10-20(17)23/h3-12,14-15,30-31H,2,13H2,1H3
InChIKeyOKTRJGVYHUMYCH-UHFFFAOYSA-N
XLogP5.71
TPSA88.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.47
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-(4-anthracen-9-yl-6-propoxy-1,3,5-triazin-2-yl)benzene-1,3-diol;4-(4-chrysen-6-yl-6-propoxy-1,3,5-triazin-2-yl)benzene-1,3-diol;4-(4-phenanthren-9-yl-6-propoxy-1,3,5-triazin-2-yl)benzene-1,3-diol;4-(4-propoxy-6-pyren-1-yl-1,3,5-triazin-2-yl)benzene-1,3-diol
CID 165062535
4-[4-anthracen-9-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]benzene-1,3-diol
CID 164768801
2-(4-anthracen-9-yl-6-ethoxy-1,3,5-triazin-2-yl)-5-ethoxyphenol
CID 164768740
5-dodecoxy-2-(4-dodecoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)phenol
CID 164768607
2-(4-ethoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)benzene-1,3,5-triol
CID 164768748
2-(4-anthracen-2-yl-6-propoxy-1,3,5-triazin-2-yl)benzene-1,3-diol
CID 164768382
2-[4-butoxy-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]phenol
CID 163676700
2-(4-anthracen-2-yl-6-hexoxy-1,3,5-triazin-2-yl)benzene-1,3-diol;2-(4-anthracen-9-yl-6-hexoxy-1,3,5-triazin-2-yl)benzene-1,3-diol;2-(4-chrysen-6-yl-6-hexoxy-1,3,5-triazin-2-yl)benzene-1,3-diol;2-(4-hexoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)benzene-1,3-diol
CID 165028319
2-(4-chrysen-6-yl-6-hexoxy-1,3,5-triazin-2-yl)benzene-1,3-diol
CID 164768489
2-[4-butoxy-6-(4-ethoxy-2-hydroxyphenyl)-1,3,5-triazin-2-yl]-5-ethoxyphenol
CID 135597459
2,4,6-tri(anthracen-9-yl)-1,3,5-triazine
CID 59336460
5-ethoxy-2-[4-(2-ethylhexoxy)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol
CID 164768338

Frequently Asked Questions

What is the IUPAC name of 4-(4-anthracen-9-yl-6-propoxy-1,3,5-triazin-2-yl)benzene-1,3-diol?
The IUPAC name of 4-(4-anthracen-9-yl-6-propoxy-1,3,5-triazin-2-yl)benzene-1,3-diol (CID 164768390) is 4-(4-anthracen-9-yl-6-propoxy-1,3,5-triazin-2-yl)benzene-1,3-diol.
What is the SMILES notation for 4-(4-anthracen-9-yl-6-propoxy-1,3,5-triazin-2-yl)benzene-1,3-diol?
The canonical SMILES for 4-(4-anthracen-9-yl-6-propoxy-1,3,5-triazin-2-yl)benzene-1,3-diol is CCCOc1nc(-c2ccc(O)cc2O)nc(-c2c3ccccc3cc3ccccc23)n1.
What is the InChIKey of 4-(4-anthracen-9-yl-6-propoxy-1,3,5-triazin-2-yl)benzene-1,3-diol?
The InChIKey is OKTRJGVYHUMYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O3/c1-2-13-32-26-28-24(21-12-11-18(30)15-22(21)31)27-25(29-26)23-19-9-5-3-7-16(19)14-17-8-4-6-10-20(17)23/h3-12,14-15,30-31H,2,13H2,1H3.
What are the key properties of 4-(4-anthracen-9-yl-6-propoxy-1,3,5-triazin-2-yl)benzene-1,3-diol?
4-(4-anthracen-9-yl-6-propoxy-1,3,5-triazin-2-yl)benzene-1,3-diol has a molecular weight of 423.47 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-anthracen-9-yl-6-propoxy-1,3,5-triazin-2-yl)benzene-1,3-diol is sourced from PubChem (CID 164768390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).