5-benzo[a]anthracen-8-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

C34H20O — CID 171044668

About 5-benzo[a]anthracen-8-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

5-benzo[a]anthracen-8-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (PubChem CID 171044668) has the molecular formula C34H20O and a molecular weight of 444.53 g/mol. Its IUPAC name is 5-benzo[a]anthracen-8-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.

Molecular Properties

• Compound Name: 5-benzo[a]anthracen-8-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
• PubChem CID: 171044668
• Molecular Formula: C34H20O
• Molecular Weight: 444.53 g/mol
• Exact Mass: 444.15
• IUPAC Name: 5-benzo[a]anthracen-8-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
• SMILES: c1cc(-c2ccc3c(c2)Oc2cccc4cccc-3c24)c2cc3ccc4ccccc4c3cc2c1
• InChI: InChI=1S/C34H20O/c1-2-10-26-21(6-1)14-15-24-19-30-23(18-31(24)26)9-4-11-27(30)25-16-17-28-29-12-3-7-22-8-5-13-32(34(22)29)35-33(28)20-25/h1-20H
• InChIKey: RJVHPDGEWCOVPN-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 5-benzo[a]anthracen-8-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

The IUPAC name of 5-benzo[a]anthracen-8-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (CID 171044668) is 5-benzo[a]anthracen-8-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.

What is the SMILES notation for 5-benzo[a]anthracen-8-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

The canonical SMILES for 5-benzo[a]anthracen-8-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is c1cc(-c2ccc3c(c2)Oc2cccc4cccc-3c24)c2cc3ccc4ccccc4c3cc2c1.

What is the InChIKey of 5-benzo[a]anthracen-8-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

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

What are the key properties of 5-benzo[a]anthracen-8-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

5-benzo[a]anthracen-8-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),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 5-benzo[a]anthracen-8-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is sourced from PubChem (CID 171044668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).