5-dibenzothiophen-2-yl-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene

C41H30O2S — CID 168851849

About 5-dibenzothiophen-2-yl-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene

5-dibenzothiophen-2-yl-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene (PubChem CID 168851849) has the molecular formula C41H30O2S and a molecular weight of 586.76 g/mol. Its IUPAC name is 5-dibenzothiophen-2-yl-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene.

Molecular Properties

• Compound Name: 5-dibenzothiophen-2-yl-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene
• PubChem CID: 168851849
• Molecular Formula: C41H30O2S
• Molecular Weight: 586.76 g/mol
• Exact Mass: 586.20
• IUPAC Name: 5-dibenzothiophen-2-yl-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene
• SMILES: COc1ccc(C2(c3ccc4sc5ccccc5c4c3)C=Cc3c4c(c5ccccc5c3O2)-c2ccccc2C4(C)C)cc1
• InChI: InChI=1S/C41H30O2S/c1-40(2)34-14-8-6-13-31(34)37-29-11-4-5-12-30(29)39-32(38(37)40)22-23-41(43-39,25-16-19-27(42-3)20-17-25)26-18-21-36-33(24-26)28-10-7-9-15-35(28)44-36/h4-24H,1-3H3
• InChIKey: AXKLDKJXOGCYHN-UHFFFAOYSA-N
• XLogP: 10.87
• TPSA: 18.46 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.76
LogP ≤ 5	10.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-dibenzothiophen-2-yl-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene?

The IUPAC name of 5-dibenzothiophen-2-yl-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene (CID 168851849) is 5-dibenzothiophen-2-yl-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene.

What is the SMILES notation for 5-dibenzothiophen-2-yl-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene?

The canonical SMILES for 5-dibenzothiophen-2-yl-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene is COc1ccc(C2(c3ccc4sc5ccccc5c4c3)C=Cc3c4c(c5ccccc5c3O2)-c2ccccc2C4(C)C)cc1.

What is the InChIKey of 5-dibenzothiophen-2-yl-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene?

The InChIKey is AXKLDKJXOGCYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30O2S/c1-40(2)34-14-8-6-13-31(34)37-29-11-4-5-12-30(29)39-32(38(37)40)22-23-41(43-39,25-16-19-27(42-3)20-17-25)26-18-21-36-33(24-26)28-10-7-9-15-35(28)44-36/h4-24H,1-3H3.

What are the key properties of 5-dibenzothiophen-2-yl-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene?

5-dibenzothiophen-2-yl-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene has a molecular weight of 586.76 g/mol, XLogP of 10.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-dibenzothiophen-2-yl-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene is sourced from PubChem (CID 168851849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).