5-[5-[3-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]quinolin-8-ol

C42H27N3O — CID 89211643

IUPAC5-[5-[3-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]quinolin-8-ol
SMILESOc1ccc(-c2cccc3cc4c(-c5cccc(-c6nc7ccccc7n6-c6ccccc6)c5)cccc4cc23)c2cccnc12
InChIInChI=1S/C42H27N3O/c46-40-22-21-34(35-18-9-23-43-41(35)40)33-17-8-12-29-25-36-28(26-37(29)33)11-7-16-32(36)27-10-6-13-30(24-27)42-44-38-19-4-5-20-39(38)45(42)31-14-2-1-3-15-31/h1-26,46H
InChIKeyLMALRQALLHACBK-UHFFFAOYSA-N
MW589.70 g/mol
LogP10.59
Rot. Bonds4

About 5-[5-[3-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]quinolin-8-ol

5-[5-[3-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]quinolin-8-ol (PubChem CID 89211643) has the molecular formula C42H27N3O and a molecular weight of 589.70 g/mol. Its IUPAC name is 5-[5-[3-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]quinolin-8-ol.

Molecular Properties

Compound Name5-[5-[3-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]quinolin-8-ol
PubChem CID89211643
Molecular FormulaC42H27N3O
Molecular Weight589.70 g/mol
Exact Mass589.22
IUPAC Name5-[5-[3-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]quinolin-8-ol
SMILESOc1ccc(-c2cccc3cc4c(-c5cccc(-c6nc7ccccc7n6-c6ccccc6)c5)cccc4cc23)c2cccnc12
InChIInChI=1S/C42H27N3O/c46-40-22-21-34(35-18-9-23-43-41(35)40)33-17-8-12-29-25-36-28(26-37(29)33)11-7-16-32(36)27-10-6-13-30(24-27)42-44-38-19-4-5-20-39(38)45(42)31-14-2-1-3-15-31/h1-26,46H
InChIKeyLMALRQALLHACBK-UHFFFAOYSA-N
XLogP10.59
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.70
LogP ≤ 510.59
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-[5-[3-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]quinolin-8-ol?
The IUPAC name of 5-[5-[3-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]quinolin-8-ol (CID 89211643) is 5-[5-[3-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]quinolin-8-ol.
What is the SMILES notation for 5-[5-[3-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]quinolin-8-ol?
The canonical SMILES for 5-[5-[3-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]quinolin-8-ol is Oc1ccc(-c2cccc3cc4c(-c5cccc(-c6nc7ccccc7n6-c6ccccc6)c5)cccc4cc23)c2cccnc12.
What is the InChIKey of 5-[5-[3-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]quinolin-8-ol?
The InChIKey is LMALRQALLHACBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27N3O/c46-40-22-21-34(35-18-9-23-43-41(35)40)33-17-8-12-29-25-36-28(26-37(29)33)11-7-16-32(36)27-10-6-13-30(24-27)42-44-38-19-4-5-20-39(38)45(42)31-14-2-1-3-15-31/h1-26,46H.
What are the key properties of 5-[5-[3-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]quinolin-8-ol?
5-[5-[3-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]quinolin-8-ol has a molecular weight of 589.70 g/mol, XLogP of 10.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]quinolin-8-ol is sourced from PubChem (CID 89211643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).