4-(4-methoxy-6-pyren-1-yl-1,3,5-triazin-2-yl)benzene-1,3-diol

C26H17N3O3 — CID 164768815

IUPAC4-(4-methoxy-6-pyren-1-yl-1,3,5-triazin-2-yl)benzene-1,3-diol
SMILESCOc1nc(-c2ccc(O)cc2O)nc(-c2ccc3ccc4cccc5ccc2c3c45)n1
InChIInChI=1S/C26H17N3O3/c1-32-26-28-24(27-25(29-26)20-12-9-17(30)13-21(20)31)19-11-8-16-6-5-14-3-2-4-15-7-10-18(19)23(16)22(14)15/h2-13,30-31H,1H3
InChIKeyXBLRXGQAGUJDOU-UHFFFAOYSA-N
MW419.44 g/mol
LogP5.52
Rot. Bonds3

About 4-(4-methoxy-6-pyren-1-yl-1,3,5-triazin-2-yl)benzene-1,3-diol

4-(4-methoxy-6-pyren-1-yl-1,3,5-triazin-2-yl)benzene-1,3-diol (PubChem CID 164768815) has the molecular formula C26H17N3O3 and a molecular weight of 419.44 g/mol. Its IUPAC name is 4-(4-methoxy-6-pyren-1-yl-1,3,5-triazin-2-yl)benzene-1,3-diol.

Molecular Properties

Compound Name4-(4-methoxy-6-pyren-1-yl-1,3,5-triazin-2-yl)benzene-1,3-diol
PubChem CID164768815
Molecular FormulaC26H17N3O3
Molecular Weight419.44 g/mol
Exact Mass419.13
IUPAC Name4-(4-methoxy-6-pyren-1-yl-1,3,5-triazin-2-yl)benzene-1,3-diol
SMILESCOc1nc(-c2ccc(O)cc2O)nc(-c2ccc3ccc4cccc5ccc2c3c45)n1
InChIInChI=1S/C26H17N3O3/c1-32-26-28-24(27-25(29-26)20-12-9-17(30)13-21(20)31)19-11-8-16-6-5-14-3-2-4-15-7-10-18(19)23(16)22(14)15/h2-13,30-31H,1H3
InChIKeyXBLRXGQAGUJDOU-UHFFFAOYSA-N
XLogP5.52
TPSA88.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.44
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-6-pyren-1-yl-1,3,5-triazin-2-yl)benzene-1,3-diol?
The IUPAC name of 4-(4-methoxy-6-pyren-1-yl-1,3,5-triazin-2-yl)benzene-1,3-diol (CID 164768815) is 4-(4-methoxy-6-pyren-1-yl-1,3,5-triazin-2-yl)benzene-1,3-diol.
What is the SMILES notation for 4-(4-methoxy-6-pyren-1-yl-1,3,5-triazin-2-yl)benzene-1,3-diol?
The canonical SMILES for 4-(4-methoxy-6-pyren-1-yl-1,3,5-triazin-2-yl)benzene-1,3-diol is COc1nc(-c2ccc(O)cc2O)nc(-c2ccc3ccc4cccc5ccc2c3c45)n1.
What is the InChIKey of 4-(4-methoxy-6-pyren-1-yl-1,3,5-triazin-2-yl)benzene-1,3-diol?
The InChIKey is XBLRXGQAGUJDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N3O3/c1-32-26-28-24(27-25(29-26)20-12-9-17(30)13-21(20)31)19-11-8-16-6-5-14-3-2-4-15-7-10-18(19)23(16)22(14)15/h2-13,30-31H,1H3.
What are the key properties of 4-(4-methoxy-6-pyren-1-yl-1,3,5-triazin-2-yl)benzene-1,3-diol?
4-(4-methoxy-6-pyren-1-yl-1,3,5-triazin-2-yl)benzene-1,3-diol has a molecular weight of 419.44 g/mol, XLogP of 5.52, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-6-pyren-1-yl-1,3,5-triazin-2-yl)benzene-1,3-diol is sourced from PubChem (CID 164768815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).