5-[3-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]quinolin-8-ol

C39H25N3O — CID 89211596

IUPAC5-[3-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]quinolin-8-ol
SMILESOc1ccc(-c2c3ccccc3cc3cc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)ccc23)c2cccnc12
InChIInChI=1S/C39H25N3O/c43-36-20-19-32(33-16-9-21-40-38(33)36)37-30-15-8-7-14-27(30)22-29-23-28(17-18-31(29)37)35-24-34(25-10-3-1-4-11-25)41-39(42-35)26-12-5-2-6-13-26/h1-24,43H
InChIKeyHJKVUJAARAGQCE-UHFFFAOYSA-N
MW551.65 g/mol
LogP9.70
Rot. Bonds4

About 5-[3-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]quinolin-8-ol

5-[3-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]quinolin-8-ol (PubChem CID 89211596) has the molecular formula C39H25N3O and a molecular weight of 551.65 g/mol. Its IUPAC name is 5-[3-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]quinolin-8-ol.

Molecular Properties

Compound Name5-[3-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]quinolin-8-ol
PubChem CID89211596
Molecular FormulaC39H25N3O
Molecular Weight551.65 g/mol
Exact Mass551.20
IUPAC Name5-[3-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]quinolin-8-ol
SMILESOc1ccc(-c2c3ccccc3cc3cc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)ccc23)c2cccnc12
InChIInChI=1S/C39H25N3O/c43-36-20-19-32(33-16-9-21-40-38(33)36)37-30-15-8-7-14-27(30)22-29-23-28(17-18-31(29)37)35-24-34(25-10-3-1-4-11-25)41-39(42-35)26-12-5-2-6-13-26/h1-24,43H
InChIKeyHJKVUJAARAGQCE-UHFFFAOYSA-N
XLogP9.70
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.65
LogP ≤ 59.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[3-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]quinolin-8-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]quinolin-8-ol?
The IUPAC name of 5-[3-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]quinolin-8-ol (CID 89211596) is 5-[3-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]quinolin-8-ol.
What is the SMILES notation for 5-[3-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]quinolin-8-ol?
The canonical SMILES for 5-[3-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]quinolin-8-ol is Oc1ccc(-c2c3ccccc3cc3cc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)ccc23)c2cccnc12.
What is the InChIKey of 5-[3-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]quinolin-8-ol?
The InChIKey is HJKVUJAARAGQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25N3O/c43-36-20-19-32(33-16-9-21-40-38(33)36)37-30-15-8-7-14-27(30)22-29-23-28(17-18-31(29)37)35-24-34(25-10-3-1-4-11-25)41-39(42-35)26-12-5-2-6-13-26/h1-24,43H.
What are the key properties of 5-[3-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]quinolin-8-ol?
5-[3-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]quinolin-8-ol has a molecular weight of 551.65 g/mol, XLogP of 9.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]quinolin-8-ol is sourced from PubChem (CID 89211596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).