12-(3-benzo[a]anthracen-12-ylphenyl)-4-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene

C46H28O — CID 171045092

About 12-(3-benzo[a]anthracen-12-ylphenyl)-4-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene

12-(3-benzo[a]anthracen-12-ylphenyl)-4-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene (PubChem CID 171045092) has the molecular formula C46H28O and a molecular weight of 596.73 g/mol. Its IUPAC name is 12-(3-benzo[a]anthracen-12-ylphenyl)-4-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene.

Molecular Properties

• Compound Name: 12-(3-benzo[a]anthracen-12-ylphenyl)-4-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
• PubChem CID: 171045092
• Molecular Formula: C46H28O
• Molecular Weight: 596.73 g/mol
• Exact Mass: 596.21
• IUPAC Name: 12-(3-benzo[a]anthracen-12-ylphenyl)-4-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
• SMILES: c1ccc(-c2ccc3c(c2)-c2cccc4c(-c5cccc(-c6c7ccccc7cc7ccc8ccccc8c67)c5)ccc(c24)O3)cc1
• InChI: InChI=1S/C46H28O/c1-2-10-29(11-3-1)31-22-24-42-41(28-31)40-19-9-18-39-36(23-25-43(47-42)46(39)40)32-14-8-15-34(26-32)44-38-17-7-5-13-33(38)27-35-21-20-30-12-4-6-16-37(30)45(35)44/h1-28H
• InChIKey: APZCAMZZOPOJGB-UHFFFAOYSA-N
• XLogP: 13.07
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.73
LogP ≤ 5	13.07
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-(3-benzo[a]anthracen-12-ylphenyl)-4-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene?

The IUPAC name of 12-(3-benzo[a]anthracen-12-ylphenyl)-4-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene (CID 171045092) is 12-(3-benzo[a]anthracen-12-ylphenyl)-4-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene.

What is the SMILES notation for 12-(3-benzo[a]anthracen-12-ylphenyl)-4-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene?

The canonical SMILES for 12-(3-benzo[a]anthracen-12-ylphenyl)-4-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene is c1ccc(-c2ccc3c(c2)-c2cccc4c(-c5cccc(-c6c7ccccc7cc7ccc8ccccc8c67)c5)ccc(c24)O3)cc1.

What is the InChIKey of 12-(3-benzo[a]anthracen-12-ylphenyl)-4-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene?

The InChIKey is APZCAMZZOPOJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28O/c1-2-10-29(11-3-1)31-22-24-42-41(28-31)40-19-9-18-39-36(23-25-43(47-42)46(39)40)32-14-8-15-34(26-32)44-38-17-7-5-13-33(38)27-35-21-20-30-12-4-6-16-37(30)45(35)44/h1-28H.

What are the key properties of 12-(3-benzo[a]anthracen-12-ylphenyl)-4-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene?

12-(3-benzo[a]anthracen-12-ylphenyl)-4-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene has a molecular weight of 596.73 g/mol, XLogP of 13.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(3-benzo[a]anthracen-12-ylphenyl)-4-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene is sourced from PubChem (CID 171045092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).