5-(benzo[a]anthracen-3-ylmethyl)phenanthridin-6-one

C32H21NO — CID 158793654

IUPAC5-(benzo[a]anthracen-3-ylmethyl)phenanthridin-6-one
SMILESO=c1c2ccccc2c2ccccc2n1Cc1ccc2c(ccc3cc4ccccc4cc32)c1
InChIInChI=1S/C32H21NO/c34-32-29-11-4-3-9-27(29)28-10-5-6-12-31(28)33(32)20-21-13-16-26-24(17-21)14-15-25-18-22-7-1-2-8-23(22)19-30(25)26/h1-19H,20H2
InChIKeyFYQOSDBTAWNNIR-UHFFFAOYSA-N
MW435.53 g/mol
LogP7.66
Rot. Bonds2

About 5-(benzo[a]anthracen-3-ylmethyl)phenanthridin-6-one

5-(benzo[a]anthracen-3-ylmethyl)phenanthridin-6-one (PubChem CID 158793654) has the molecular formula C32H21NO and a molecular weight of 435.53 g/mol. Its IUPAC name is 5-(benzo[a]anthracen-3-ylmethyl)phenanthridin-6-one.

Molecular Properties

Compound Name5-(benzo[a]anthracen-3-ylmethyl)phenanthridin-6-one
PubChem CID158793654
Molecular FormulaC32H21NO
Molecular Weight435.53 g/mol
Exact Mass435.16
IUPAC Name5-(benzo[a]anthracen-3-ylmethyl)phenanthridin-6-one
SMILESO=c1c2ccccc2c2ccccc2n1Cc1ccc2c(ccc3cc4ccccc4cc32)c1
InChIInChI=1S/C32H21NO/c34-32-29-11-4-3-9-27(29)28-10-5-6-12-31(28)33(32)20-21-13-16-26-24(17-21)14-15-25-18-22-7-1-2-8-23(22)19-30(25)26/h1-19H,20H2
InChIKeyFYQOSDBTAWNNIR-UHFFFAOYSA-N
XLogP7.66
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.53
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(benzo[a]anthracen-3-ylmethyl)phenanthridin-6-one 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-(benzo[a]anthracen-3-ylmethyl)phenanthridin-6-one?
The IUPAC name of 5-(benzo[a]anthracen-3-ylmethyl)phenanthridin-6-one (CID 158793654) is 5-(benzo[a]anthracen-3-ylmethyl)phenanthridin-6-one.
What is the SMILES notation for 5-(benzo[a]anthracen-3-ylmethyl)phenanthridin-6-one?
The canonical SMILES for 5-(benzo[a]anthracen-3-ylmethyl)phenanthridin-6-one is O=c1c2ccccc2c2ccccc2n1Cc1ccc2c(ccc3cc4ccccc4cc32)c1.
What is the InChIKey of 5-(benzo[a]anthracen-3-ylmethyl)phenanthridin-6-one?
The InChIKey is FYQOSDBTAWNNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21NO/c34-32-29-11-4-3-9-27(29)28-10-5-6-12-31(28)33(32)20-21-13-16-26-24(17-21)14-15-25-18-22-7-1-2-8-23(22)19-30(25)26/h1-19H,20H2.
What are the key properties of 5-(benzo[a]anthracen-3-ylmethyl)phenanthridin-6-one?
5-(benzo[a]anthracen-3-ylmethyl)phenanthridin-6-one has a molecular weight of 435.53 g/mol, XLogP of 7.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzo[a]anthracen-3-ylmethyl)phenanthridin-6-one is sourced from PubChem (CID 158793654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).