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

C40H24OS — CID 177299288

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

4-[4-(4-dibenzothiophen-1-ylphenyl)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 177299288) has the molecular formula C40H24OS and a molecular weight of 552.70 g/mol. Its IUPAC name is 4-[4-(4-dibenzothiophen-1-ylphenyl)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-[4-(4-dibenzothiophen-1-ylphenyl)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: 177299288
• Molecular Formula: C40H24OS
• Molecular Weight: 552.70 g/mol
• Exact Mass: 552.15
• IUPAC Name: 4-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
• SMILES: c1cc2c3c(cccc3c1)-c1cc(-c3ccc(-c4ccc(-c5cccc6sc7ccccc7c56)cc4)cc3)ccc1O2
• InChI: InChI=1S/C40H24OS/c1-2-12-37-33(8-1)40-31(9-5-13-38(40)42-37)28-20-18-26(19-21-28)25-14-16-27(17-15-25)30-22-23-35-34(24-30)32-10-3-6-29-7-4-11-36(41-35)39(29)32/h1-24H
• InChIKey: HXHSBOHMQJHBCM-UHFFFAOYSA-N
• XLogP: 11.98
• TPSA: 9.23 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.70
LogP ≤ 5	11.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-dibenzothiophen-1-ylphenyl)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-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (CID 177299288) is 4-[4-(4-dibenzothiophen-1-ylphenyl)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-[4-(4-dibenzothiophen-1-ylphenyl)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-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is c1cc2c3c(cccc3c1)-c1cc(-c3ccc(-c4ccc(-c5cccc6sc7ccccc7c56)cc4)cc3)ccc1O2.

What is the InChIKey of 4-[4-(4-dibenzothiophen-1-ylphenyl)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 HXHSBOHMQJHBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24OS/c1-2-12-37-33(8-1)40-31(9-5-13-38(40)42-37)28-20-18-26(19-21-28)25-14-16-27(17-15-25)30-22-23-35-34(24-30)32-10-3-6-29-7-4-11-36(41-35)39(29)32/h1-24H.

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

4-[4-(4-dibenzothiophen-1-ylphenyl)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 552.70 g/mol, XLogP of 11.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-dibenzothiophen-1-ylphenyl)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 177299288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).