4-[3-phenyl-5-(6-phenylpyren-2-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

C50H30O — CID 171045502

About 4-[3-phenyl-5-(6-phenylpyren-2-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

4-[3-phenyl-5-(6-phenylpyren-2-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (PubChem CID 171045502) has the molecular formula C50H30O and a molecular weight of 646.79 g/mol. Its IUPAC name is 4-[3-phenyl-5-(6-phenylpyren-2-yl)phenyl]-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: 4-[3-phenyl-5-(6-phenylpyren-2-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
• PubChem CID: 171045502
• Molecular Formula: C50H30O
• Molecular Weight: 646.79 g/mol
• Exact Mass: 646.23
• IUPAC Name: 4-[3-phenyl-5-(6-phenylpyren-2-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
• SMILES: c1ccc(-c2cc(-c3ccc4c(c3)-c3cccc5cccc(c35)O4)cc(-c3cc4ccc5ccc(-c6ccccc6)c6ccc(c3)c4c56)c2)cc1
• InChI: InChI=1S/C50H30O/c1-3-9-31(10-4-1)38-27-39(35-21-24-46-45(30-35)43-15-7-13-33-14-8-16-47(51-46)49(33)43)29-41(28-38)40-25-36-18-17-34-19-22-42(32-11-5-2-6-12-32)44-23-20-37(26-40)48(36)50(34)44/h1-30H
• InChIKey: RJQDZHBVYFIXNG-UHFFFAOYSA-N
• XLogP: 14.18
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.79
LogP ≤ 5	14.18
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 4-[3-phenyl-5-(6-phenylpyren-2-yl)phenyl]-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 4-[3-phenyl-5-(6-phenylpyren-2-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (CID 171045502) is 4-[3-phenyl-5-(6-phenylpyren-2-yl)phenyl]-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 4-[3-phenyl-5-(6-phenylpyren-2-yl)phenyl]-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 4-[3-phenyl-5-(6-phenylpyren-2-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is c1ccc(-c2cc(-c3ccc4c(c3)-c3cccc5cccc(c35)O4)cc(-c3cc4ccc5ccc(-c6ccccc6)c6ccc(c3)c4c56)c2)cc1.

What is the InChIKey of 4-[3-phenyl-5-(6-phenylpyren-2-yl)phenyl]-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 RJQDZHBVYFIXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30O/c1-3-9-31(10-4-1)38-27-39(35-21-24-46-45(30-35)43-15-7-13-33-14-8-16-47(51-46)49(33)43)29-41(28-38)40-25-36-18-17-34-19-22-42(32-11-5-2-6-12-32)44-23-20-37(26-40)48(36)50(34)44/h1-30H.

What are the key properties of 4-[3-phenyl-5-(6-phenylpyren-2-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

4-[3-phenyl-5-(6-phenylpyren-2-yl)phenyl]-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 646.79 g/mol, XLogP of 14.18, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-phenyl-5-(6-phenylpyren-2-yl)phenyl]-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 171045502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).