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

C42H27N3O — CID 89211578

IUPAC2-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-8-ol
SMILESOc1cccc2ccc(-c3c4ccccc4cc4cc(-c5ccc(-c6nc7ccccc7n6-c6ccccc6)cc5)ccc34)nc12
InChIInChI=1S/C42H27N3O/c46-39-16-8-10-28-22-24-37(43-41(28)39)40-34-13-5-4-9-31(34)26-32-25-30(21-23-35(32)40)27-17-19-29(20-18-27)42-44-36-14-6-7-15-38(36)45(42)33-11-2-1-3-12-33/h1-26,46H
InChIKeyVDCCJHGYUJEGRP-UHFFFAOYSA-N
MW589.70 g/mol
LogP10.59
Rot. Bonds4

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

2-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-8-ol (PubChem CID 89211578) has the molecular formula C42H27N3O and a molecular weight of 589.70 g/mol. Its IUPAC name is 2-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-8-ol.

Molecular Properties

Compound Name2-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-8-ol
PubChem CID89211578
Molecular FormulaC42H27N3O
Molecular Weight589.70 g/mol
Exact Mass589.22
IUPAC Name2-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-8-ol
SMILESOc1cccc2ccc(-c3c4ccccc4cc4cc(-c5ccc(-c6nc7ccccc7n6-c6ccccc6)cc5)ccc34)nc12
InChIInChI=1S/C42H27N3O/c46-39-16-8-10-28-22-24-37(43-41(28)39)40-34-13-5-4-9-31(34)26-32-25-30(21-23-35(32)40)27-17-19-29(20-18-27)42-44-36-14-6-7-15-38(36)45(42)33-11-2-1-3-12-33/h1-26,46H
InChIKeyVDCCJHGYUJEGRP-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 2-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-8-ol?
The IUPAC name of 2-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-8-ol (CID 89211578) is 2-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-8-ol.
What is the SMILES notation for 2-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-8-ol?
The canonical SMILES for 2-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-8-ol is Oc1cccc2ccc(-c3c4ccccc4cc4cc(-c5ccc(-c6nc7ccccc7n6-c6ccccc6)cc5)ccc34)nc12.
What is the InChIKey of 2-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-8-ol?
The InChIKey is VDCCJHGYUJEGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27N3O/c46-39-16-8-10-28-22-24-37(43-41(28)39)40-34-13-5-4-9-31(34)26-32-25-30(21-23-35(32)40)27-17-19-29(20-18-27)42-44-36-14-6-7-15-38(36)45(42)33-11-2-1-3-12-33/h1-26,46H.
What are the key properties of 2-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-8-ol?
2-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-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 2-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-8-ol is sourced from PubChem (CID 89211578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).