5-[3-[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]quinolin-8-ol

C36H22N2OS — CID 89211587

IUPAC5-[3-[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]quinolin-8-ol
SMILESOc1ccc(-c2c3ccccc3cc3cc(-c4ccc(-c5nc6ccccc6s5)cc4)ccc23)c2cccnc12
InChIInChI=1S/C36H22N2OS/c39-32-18-17-29(30-8-5-19-37-35(30)32)34-27-7-2-1-6-25(27)21-26-20-24(15-16-28(26)34)22-11-13-23(14-12-22)36-38-31-9-3-4-10-33(31)40-36/h1-21,39H
InChIKeyADDDZQNZIUHCQY-UHFFFAOYSA-N
MW530.65 g/mol
LogP9.86
Rot. Bonds3

About 5-[3-[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]quinolin-8-ol

5-[3-[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]quinolin-8-ol (PubChem CID 89211587) has the molecular formula C36H22N2OS and a molecular weight of 530.65 g/mol. Its IUPAC name is 5-[3-[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]quinolin-8-ol.

Molecular Properties

Compound Name5-[3-[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]quinolin-8-ol
PubChem CID89211587
Molecular FormulaC36H22N2OS
Molecular Weight530.65 g/mol
Exact Mass530.15
IUPAC Name5-[3-[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]quinolin-8-ol
SMILESOc1ccc(-c2c3ccccc3cc3cc(-c4ccc(-c5nc6ccccc6s5)cc4)ccc23)c2cccnc12
InChIInChI=1S/C36H22N2OS/c39-32-18-17-29(30-8-5-19-37-35(30)32)34-27-7-2-1-6-25(27)21-26-20-24(15-16-28(26)34)22-11-13-23(14-12-22)36-38-31-9-3-4-10-33(31)40-36/h1-21,39H
InChIKeyADDDZQNZIUHCQY-UHFFFAOYSA-N
XLogP9.86
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.65
LogP ≤ 59.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]quinolin-8-ol?
The IUPAC name of 5-[3-[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]quinolin-8-ol (CID 89211587) is 5-[3-[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]quinolin-8-ol.
What is the SMILES notation for 5-[3-[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]quinolin-8-ol?
The canonical SMILES for 5-[3-[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]quinolin-8-ol is Oc1ccc(-c2c3ccccc3cc3cc(-c4ccc(-c5nc6ccccc6s5)cc4)ccc23)c2cccnc12.
What is the InChIKey of 5-[3-[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]quinolin-8-ol?
The InChIKey is ADDDZQNZIUHCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N2OS/c39-32-18-17-29(30-8-5-19-37-35(30)32)34-27-7-2-1-6-25(27)21-26-20-24(15-16-28(26)34)22-11-13-23(14-12-22)36-38-31-9-3-4-10-33(31)40-36/h1-21,39H.
What are the key properties of 5-[3-[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]quinolin-8-ol?
5-[3-[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]quinolin-8-ol has a molecular weight of 530.65 g/mol, XLogP of 9.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]quinolin-8-ol is sourced from PubChem (CID 89211587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).