18,24-di(dibenzofuran-4-yl)-21-thia-14-azahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8,10,12,15(20),16,18,22,24-dodecaene

C48H27NO2S — CID 134509818

About 18,24-di(dibenzofuran-4-yl)-21-thia-14-azahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8,10,12,15(20),16,18,22,24-dodecaene

18,24-di(dibenzofuran-4-yl)-21-thia-14-azahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8,10,12,15(20),16,18,22,24-dodecaene (PubChem CID 134509818) has the molecular formula C48H27NO2S and a molecular weight of 681.82 g/mol. Its IUPAC name is 18,24-di(dibenzofuran-4-yl)-21-thia-14-azahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8,10,12,15(20),16,18,22,24-dodecaene.

Molecular Properties

• Compound Name: 18,24-di(dibenzofuran-4-yl)-21-thia-14-azahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8,10,12,15(20),16,18,22,24-dodecaene
• PubChem CID: 134509818
• Molecular Formula: C48H27NO2S
• Molecular Weight: 681.82 g/mol
• Exact Mass: 681.18
• IUPAC Name: 18,24-di(dibenzofuran-4-yl)-21-thia-14-azahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8,10,12,15(20),16,18,22,24-dodecaene
• SMILES: c1ccc2c(c1)-c1ccccc1N1c3ccc(-c4cccc5c4oc4ccccc45)cc3Sc3cc(-c4cccc5c4oc4ccccc45)cc-2c31
• InChI: InChI=1S/C48H27NO2S/c1-2-12-33-32(11-1)34-13-3-6-20-40(34)49-41-24-23-28(30-16-9-18-37-35-14-4-7-21-42(35)50-47(30)37)26-44(41)52-45-27-29(25-39(33)46(45)49)31-17-10-19-38-36-15-5-8-22-43(36)51-48(31)38/h1-27H
• InChIKey: FYHNLGYJCPBUGW-UHFFFAOYSA-N
• XLogP: 14.40
• TPSA: 29.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.82
LogP ≤ 5	14.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 18,24-di(dibenzofuran-4-yl)-21-thia-14-azahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8,10,12,15(20),16,18,22,24-dodecaene?

The IUPAC name of 18,24-di(dibenzofuran-4-yl)-21-thia-14-azahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8,10,12,15(20),16,18,22,24-dodecaene (CID 134509818) is 18,24-di(dibenzofuran-4-yl)-21-thia-14-azahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8,10,12,15(20),16,18,22,24-dodecaene.

What is the SMILES notation for 18,24-di(dibenzofuran-4-yl)-21-thia-14-azahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8,10,12,15(20),16,18,22,24-dodecaene?

The canonical SMILES for 18,24-di(dibenzofuran-4-yl)-21-thia-14-azahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8,10,12,15(20),16,18,22,24-dodecaene is c1ccc2c(c1)-c1ccccc1N1c3ccc(-c4cccc5c4oc4ccccc45)cc3Sc3cc(-c4cccc5c4oc4ccccc45)cc-2c31.

What is the InChIKey of 18,24-di(dibenzofuran-4-yl)-21-thia-14-azahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8,10,12,15(20),16,18,22,24-dodecaene?

The InChIKey is FYHNLGYJCPBUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27NO2S/c1-2-12-33-32(11-1)34-13-3-6-20-40(34)49-41-24-23-28(30-16-9-18-37-35-14-4-7-21-42(35)50-47(30)37)26-44(41)52-45-27-29(25-39(33)46(45)49)31-17-10-19-38-36-15-5-8-22-43(36)51-48(31)38/h1-27H.

What are the key properties of 18,24-di(dibenzofuran-4-yl)-21-thia-14-azahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8,10,12,15(20),16,18,22,24-dodecaene?

18,24-di(dibenzofuran-4-yl)-21-thia-14-azahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8,10,12,15(20),16,18,22,24-dodecaene has a molecular weight of 681.82 g/mol, XLogP of 14.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18,24-di(dibenzofuran-4-yl)-21-thia-14-azahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8,10,12,15(20),16,18,22,24-dodecaene is sourced from PubChem (CID 134509818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).