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

C32H20OS — CID 177298217

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

4-[5-(4-phenylphenyl)thiophen-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (PubChem CID 177298217) has the molecular formula C32H20OS and a molecular weight of 452.58 g/mol. Its IUPAC name is 4-[5-(4-phenylphenyl)thiophen-2-yl]-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-[5-(4-phenylphenyl)thiophen-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
• PubChem CID: 177298217
• Molecular Formula: C32H20OS
• Molecular Weight: 452.58 g/mol
• Exact Mass: 452.12
• IUPAC Name: 4-[5-(4-phenylphenyl)thiophen-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
• SMILES: c1ccc(-c2ccc(-c3ccc(-c4ccc5c(c4)-c4cccc6cccc(c46)O5)s3)cc2)cc1
• InChI: InChI=1S/C32H20OS/c1-2-6-21(7-3-1)22-12-14-23(15-13-22)30-18-19-31(34-30)25-16-17-28-27(20-25)26-10-4-8-24-9-5-11-29(33-28)32(24)26/h1-20H
• InChIKey: GUWJNQCGGKPZMK-UHFFFAOYSA-N
• XLogP: 9.68
• TPSA: 9.23 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.58
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-phenylphenyl)thiophen-2-yl]-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-[5-(4-phenylphenyl)thiophen-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (CID 177298217) is 4-[5-(4-phenylphenyl)thiophen-2-yl]-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-[5-(4-phenylphenyl)thiophen-2-yl]-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-[5-(4-phenylphenyl)thiophen-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is c1ccc(-c2ccc(-c3ccc(-c4ccc5c(c4)-c4cccc6cccc(c46)O5)s3)cc2)cc1.

What is the InChIKey of 4-[5-(4-phenylphenyl)thiophen-2-yl]-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 GUWJNQCGGKPZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20OS/c1-2-6-21(7-3-1)22-12-14-23(15-13-22)30-18-19-31(34-30)25-16-17-28-27(20-25)26-10-4-8-24-9-5-11-29(33-28)32(24)26/h1-20H.

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

4-[5-(4-phenylphenyl)thiophen-2-yl]-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 452.58 g/mol, XLogP of 9.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(4-phenylphenyl)thiophen-2-yl]-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 177298217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).