12-benzo[a]anthracen-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene

C34H20O — CID 171044531

About 12-benzo[a]anthracen-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene

12-benzo[a]anthracen-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene (PubChem CID 171044531) has the molecular formula C34H20O and a molecular weight of 444.53 g/mol. Its IUPAC name is 12-benzo[a]anthracen-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene.

Molecular Properties

• Compound Name: 12-benzo[a]anthracen-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
• PubChem CID: 171044531
• Molecular Formula: C34H20O
• Molecular Weight: 444.53 g/mol
• Exact Mass: 444.15
• IUPAC Name: 12-benzo[a]anthracen-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
• SMILES: c1ccc2c(c1)Oc1ccc(-c3cccc4ccc5cc6ccccc6cc5c34)c3cccc-2c13
• InChI: InChI=1S/C34H20O/c1-2-8-23-20-30-24(19-22(23)7-1)16-15-21-9-5-11-27(33(21)30)25-17-18-32-34-28(25)12-6-13-29(34)26-10-3-4-14-31(26)35-32/h1-20H
• InChIKey: PVESNBFUXJHCNV-UHFFFAOYSA-N
• XLogP: 9.74
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.53
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-benzo[a]anthracen-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

The IUPAC name of 12-benzo[a]anthracen-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene (CID 171044531) is 12-benzo[a]anthracen-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene.

What is the SMILES notation for 12-benzo[a]anthracen-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

The canonical SMILES for 12-benzo[a]anthracen-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene is c1ccc2c(c1)Oc1ccc(-c3cccc4ccc5cc6ccccc6cc5c34)c3cccc-2c13.

What is the InChIKey of 12-benzo[a]anthracen-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

The InChIKey is PVESNBFUXJHCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20O/c1-2-8-23-20-30-24(19-22(23)7-1)16-15-21-9-5-11-27(33(21)30)25-17-18-32-34-28(25)12-6-13-29(34)26-10-3-4-14-31(26)35-32/h1-20H.

What are the key properties of 12-benzo[a]anthracen-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

12-benzo[a]anthracen-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene has a molecular weight of 444.53 g/mol, XLogP of 9.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 12-benzo[a]anthracen-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene is sourced from PubChem (CID 171044531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).