5-phenyl-12-[3-phenyl-5-(6-phenylpyren-1-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene

C56H34O — CID 171044835

About 5-phenyl-12-[3-phenyl-5-(6-phenylpyren-1-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-phenyl-5-(6-phenylpyren-1-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 171044835) has the molecular formula C56H34O and a molecular weight of 722.89 g/mol. Its IUPAC name is 5-phenyl-12-[3-phenyl-5-(6-phenylpyren-1-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-phenyl-5-(6-phenylpyren-1-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: 171044835
• Molecular Formula: C56H34O
• Molecular Weight: 722.89 g/mol
• Exact Mass: 722.26
• IUPAC Name: 5-phenyl-12-[3-phenyl-5-(6-phenylpyren-1-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(-c2cc(-c3ccc4c5c(cccc35)-c3ccc(-c5ccccc5)cc3O4)cc(-c3ccc4ccc5c(-c6ccccc6)ccc6ccc3c4c65)c2)cc1
• InChI: InChI=1S/C56H34O/c1-4-11-35(12-5-1)40-23-26-47-49-18-10-17-48-46(29-30-52(56(48)49)57-53(47)34-40)43-32-41(36-13-6-2-7-14-36)31-42(33-43)45-25-20-39-21-27-50-44(37-15-8-3-9-16-37)24-19-38-22-28-51(45)55(39)54(38)50/h1-34H
• InChIKey: KJQDUSNUSFMBIT-UHFFFAOYSA-N
• XLogP: 15.84
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.89
LogP ≤ 5	15.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-12-[3-phenyl-5-(6-phenylpyren-1-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-phenyl-5-(6-phenylpyren-1-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 171044835) is 5-phenyl-12-[3-phenyl-5-(6-phenylpyren-1-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-phenyl-5-(6-phenylpyren-1-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-phenyl-5-(6-phenylpyren-1-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(-c2cc(-c3ccc4c5c(cccc35)-c3ccc(-c5ccccc5)cc3O4)cc(-c3ccc4ccc5c(-c6ccccc6)ccc6ccc3c4c65)c2)cc1.

What is the InChIKey of 5-phenyl-12-[3-phenyl-5-(6-phenylpyren-1-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 KJQDUSNUSFMBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34O/c1-4-11-35(12-5-1)40-23-26-47-49-18-10-17-48-46(29-30-52(56(48)49)57-53(47)34-40)43-32-41(36-13-6-2-7-14-36)31-42(33-43)45-25-20-39-21-27-50-44(37-15-8-3-9-16-37)24-19-38-22-28-51(45)55(39)54(38)50/h1-34H.

What are the key properties of 5-phenyl-12-[3-phenyl-5-(6-phenylpyren-1-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-phenyl-5-(6-phenylpyren-1-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 722.89 g/mol, XLogP of 15.84, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-phenyl-12-[3-phenyl-5-(6-phenylpyren-1-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 171044835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).