5-(4-pyrimidin-5-ylbenzo[a]anthracen-7-yl)quinolin-8-ol

C31H19N3O — CID 89211667

IUPAC5-(4-pyrimidin-5-ylbenzo[a]anthracen-7-yl)quinolin-8-ol
SMILESOc1ccc(-c2c3ccccc3cc3c2ccc2c(-c4cncnc4)cccc23)c2cccnc12
InChIInChI=1S/C31H19N3O/c35-29-13-12-25(27-9-4-14-34-31(27)29)30-22-6-2-1-5-19(22)15-28-23-8-3-7-21(20-16-32-18-33-17-20)24(23)10-11-26(28)30/h1-18,35H
InChIKeyQJNDFCJPIHCNPN-UHFFFAOYSA-N
MW449.51 g/mol
LogP7.52
Rot. Bonds2

About 5-(4-pyrimidin-5-ylbenzo[a]anthracen-7-yl)quinolin-8-ol

5-(4-pyrimidin-5-ylbenzo[a]anthracen-7-yl)quinolin-8-ol (PubChem CID 89211667) has the molecular formula C31H19N3O and a molecular weight of 449.51 g/mol. Its IUPAC name is 5-(4-pyrimidin-5-ylbenzo[a]anthracen-7-yl)quinolin-8-ol.

Molecular Properties

Compound Name5-(4-pyrimidin-5-ylbenzo[a]anthracen-7-yl)quinolin-8-ol
PubChem CID89211667
Molecular FormulaC31H19N3O
Molecular Weight449.51 g/mol
Exact Mass449.15
IUPAC Name5-(4-pyrimidin-5-ylbenzo[a]anthracen-7-yl)quinolin-8-ol
SMILESOc1ccc(-c2c3ccccc3cc3c2ccc2c(-c4cncnc4)cccc23)c2cccnc12
InChIInChI=1S/C31H19N3O/c35-29-13-12-25(27-9-4-14-34-31(27)29)30-22-6-2-1-5-19(22)15-28-23-8-3-7-21(20-16-32-18-33-17-20)24(23)10-11-26(28)30/h1-18,35H
InChIKeyQJNDFCJPIHCNPN-UHFFFAOYSA-N
XLogP7.52
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-pyrimidin-5-ylbenzo[a]anthracen-7-yl)quinolin-8-ol?
The IUPAC name of 5-(4-pyrimidin-5-ylbenzo[a]anthracen-7-yl)quinolin-8-ol (CID 89211667) is 5-(4-pyrimidin-5-ylbenzo[a]anthracen-7-yl)quinolin-8-ol.
What is the SMILES notation for 5-(4-pyrimidin-5-ylbenzo[a]anthracen-7-yl)quinolin-8-ol?
The canonical SMILES for 5-(4-pyrimidin-5-ylbenzo[a]anthracen-7-yl)quinolin-8-ol is Oc1ccc(-c2c3ccccc3cc3c2ccc2c(-c4cncnc4)cccc23)c2cccnc12.
What is the InChIKey of 5-(4-pyrimidin-5-ylbenzo[a]anthracen-7-yl)quinolin-8-ol?
The InChIKey is QJNDFCJPIHCNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19N3O/c35-29-13-12-25(27-9-4-14-34-31(27)29)30-22-6-2-1-5-19(22)15-28-23-8-3-7-21(20-16-32-18-33-17-20)24(23)10-11-26(28)30/h1-18,35H.
What are the key properties of 5-(4-pyrimidin-5-ylbenzo[a]anthracen-7-yl)quinolin-8-ol?
5-(4-pyrimidin-5-ylbenzo[a]anthracen-7-yl)quinolin-8-ol has a molecular weight of 449.51 g/mol, XLogP of 7.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-pyrimidin-5-ylbenzo[a]anthracen-7-yl)quinolin-8-ol is sourced from PubChem (CID 89211667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).