15-(4-benzo[a]anthracen-7-ylphenyl)-4-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene

C46H28O — CID 171046123

About 15-(4-benzo[a]anthracen-7-ylphenyl)-4-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene

15-(4-benzo[a]anthracen-7-ylphenyl)-4-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene (PubChem CID 171046123) has the molecular formula C46H28O and a molecular weight of 596.73 g/mol. Its IUPAC name is 15-(4-benzo[a]anthracen-7-ylphenyl)-4-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene.

Molecular Properties

• Compound Name: 15-(4-benzo[a]anthracen-7-ylphenyl)-4-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene
• PubChem CID: 171046123
• Molecular Formula: C46H28O
• Molecular Weight: 596.73 g/mol
• Exact Mass: 596.21
• IUPAC Name: 15-(4-benzo[a]anthracen-7-ylphenyl)-4-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene
• SMILES: c1ccc(-c2ccc3c(c2)-c2cc(-c4ccc(-c5c6ccccc6cc6c5ccc5ccccc56)cc4)cc4cccc(c24)O3)cc1
• InChI: InChI=1S/C46H28O/c1-2-9-29(10-3-1)33-22-24-43-41(26-33)42-28-36(25-35-13-8-16-44(47-43)46(35)42)30-17-19-32(20-18-30)45-38-15-7-5-12-34(38)27-40-37-14-6-4-11-31(37)21-23-39(40)45/h1-28H
• InChIKey: XBDYCVRNIPTHJN-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 15-(4-benzo[a]anthracen-7-ylphenyl)-4-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene?

The IUPAC name of 15-(4-benzo[a]anthracen-7-ylphenyl)-4-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene (CID 171046123) is 15-(4-benzo[a]anthracen-7-ylphenyl)-4-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene.

What is the SMILES notation for 15-(4-benzo[a]anthracen-7-ylphenyl)-4-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene?

The canonical SMILES for 15-(4-benzo[a]anthracen-7-ylphenyl)-4-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene is c1ccc(-c2ccc3c(c2)-c2cc(-c4ccc(-c5c6ccccc6cc6c5ccc5ccccc56)cc4)cc4cccc(c24)O3)cc1.

What is the InChIKey of 15-(4-benzo[a]anthracen-7-ylphenyl)-4-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene?

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

What are the key properties of 15-(4-benzo[a]anthracen-7-ylphenyl)-4-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene?

15-(4-benzo[a]anthracen-7-ylphenyl)-4-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-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 15-(4-benzo[a]anthracen-7-ylphenyl)-4-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene is sourced from PubChem (CID 171046123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).