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

C52H32O — CID 171044698

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

5-phenyl-12-[3-(12-phenylbenzo[a]anthracen-7-yl)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 171044698) has the molecular formula C52H32O and a molecular weight of 672.83 g/mol. Its IUPAC name is 5-phenyl-12-[3-(12-phenylbenzo[a]anthracen-7-yl)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: 5-phenyl-12-[3-(12-phenylbenzo[a]anthracen-7-yl)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: 171044698
• Molecular Formula: C52H32O
• Molecular Weight: 672.83 g/mol
• Exact Mass: 672.25
• IUPAC Name: 5-phenyl-12-[3-(12-phenylbenzo[a]anthracen-7-yl)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)Oc2ccc(-c4cccc(-c5c6ccccc6c(-c6ccccc6)c6c5ccc5ccccc56)c4)c4cccc-3c24)cc1
• InChI: InChI=1S/C52H32O/c1-3-13-33(14-4-1)36-26-27-41-43-24-12-23-42-39(29-30-47(51(42)43)53-48(41)32-36)37-18-11-19-38(31-37)49-44-21-9-10-22-45(44)50(35-16-5-2-6-17-35)52-40-20-8-7-15-34(40)25-28-46(49)52/h1-32H
• InChIKey: SDYRVKWEEVPEBD-UHFFFAOYSA-N
• XLogP: 14.74
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.83
LogP ≤ 5	14.74
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-phenyl-12-[3-(12-phenylbenzo[a]anthracen-7-yl)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 5-phenyl-12-[3-(12-phenylbenzo[a]anthracen-7-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene (CID 171044698) is 5-phenyl-12-[3-(12-phenylbenzo[a]anthracen-7-yl)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 5-phenyl-12-[3-(12-phenylbenzo[a]anthracen-7-yl)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 5-phenyl-12-[3-(12-phenylbenzo[a]anthracen-7-yl)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)Oc2ccc(-c4cccc(-c5c6ccccc6c(-c6ccccc6)c6c5ccc5ccccc56)c4)c4cccc-3c24)cc1.

What is the InChIKey of 5-phenyl-12-[3-(12-phenylbenzo[a]anthracen-7-yl)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 SDYRVKWEEVPEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32O/c1-3-13-33(14-4-1)36-26-27-41-43-24-12-23-42-39(29-30-47(51(42)43)53-48(41)32-36)37-18-11-19-38(31-37)49-44-21-9-10-22-45(44)50(35-16-5-2-6-17-35)52-40-20-8-7-15-34(40)25-28-46(49)52/h1-32H.

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

5-phenyl-12-[3-(12-phenylbenzo[a]anthracen-7-yl)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 672.83 g/mol, XLogP of 14.74, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-phenyl-12-[3-(12-phenylbenzo[a]anthracen-7-yl)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 171044698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).