5-(4-dibenzothiophen-4-ylphenyl)-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene

C39H22N2OS — CID 129128243

About 5-(4-dibenzothiophen-4-ylphenyl)-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene

5-(4-dibenzothiophen-4-ylphenyl)-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene (PubChem CID 129128243) has the molecular formula C39H22N2OS and a molecular weight of 566.69 g/mol. Its IUPAC name is 5-(4-dibenzothiophen-4-ylphenyl)-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene.

Molecular Properties

• Compound Name: 5-(4-dibenzothiophen-4-ylphenyl)-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene
• PubChem CID: 129128243
• Molecular Formula: C39H22N2OS
• Molecular Weight: 566.69 g/mol
• Exact Mass: 566.15
• IUPAC Name: 5-(4-dibenzothiophen-4-ylphenyl)-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene
• SMILES: c1ccc2c(c1)nc1c3ccccc3c3oc4ccc(-c5ccc(-c6cccc7c6sc6ccccc67)cc5)cc4c3n21
• InChI: InChI=1S/C39H22N2OS/c1-2-10-30-28(9-1)37-36(41-33-14-5-4-13-32(33)40-39(30)41)31-22-25(20-21-34(31)42-37)23-16-18-24(19-17-23)26-11-7-12-29-27-8-3-6-15-35(27)43-38(26)29/h1-22H
• InChIKey: NEDXJGDXNXKKOE-UHFFFAOYSA-N
• XLogP: 11.24
• TPSA: 30.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.69
LogP ≤ 5	11.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-(4-dibenzothiophen-4-ylphenyl)-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene?

The IUPAC name of 5-(4-dibenzothiophen-4-ylphenyl)-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene (CID 129128243) is 5-(4-dibenzothiophen-4-ylphenyl)-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene.

What is the SMILES notation for 5-(4-dibenzothiophen-4-ylphenyl)-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene?

The canonical SMILES for 5-(4-dibenzothiophen-4-ylphenyl)-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene is c1ccc2c(c1)nc1c3ccccc3c3oc4ccc(-c5ccc(-c6cccc7c6sc6ccccc67)cc5)cc4c3n21.

What is the InChIKey of 5-(4-dibenzothiophen-4-ylphenyl)-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene?

The InChIKey is NEDXJGDXNXKKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22N2OS/c1-2-10-30-28(9-1)37-36(41-33-14-5-4-13-32(33)40-39(30)41)31-22-25(20-21-34(31)42-37)23-16-18-24(19-17-23)26-11-7-12-29-27-8-3-6-15-35(27)43-38(26)29/h1-22H.

What are the key properties of 5-(4-dibenzothiophen-4-ylphenyl)-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene?

5-(4-dibenzothiophen-4-ylphenyl)-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene has a molecular weight of 566.69 g/mol, XLogP of 11.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-dibenzothiophen-4-ylphenyl)-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene is sourced from PubChem (CID 129128243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).