6-[6-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-12-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]-8-oxa-3,5,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

C26H10N10OS2 — CID 138721918

About 6-[6-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-12-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]-8-oxa-3,5,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

6-[6-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-12-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]-8-oxa-3,5,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (PubChem CID 138721918) has the molecular formula C26H10N10OS2 and a molecular weight of 542.57 g/mol. Its IUPAC name is 6-[6-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-12-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]-8-oxa-3,5,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.

Molecular Properties

• Compound Name: 6-[6-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-12-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]-8-oxa-3,5,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
• PubChem CID: 138721918
• Molecular Formula: C26H10N10OS2
• Molecular Weight: 542.57 g/mol
• Exact Mass: 542.05
• IUPAC Name: 6-[6-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-12-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]-8-oxa-3,5,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
• SMILES: c1ncc2c(n1)sc1cnc(-c3ncnc4c3sc3ncc(-c5ncnc6c5oc5cncnc56)cc34)cc12
• InChI: InChI=1S/C26H10N10OS2/c1-11(18-23-22(35-9-32-18)21-16(37-23)5-28-7-31-21)3-30-25-13(1)19-24(39-25)20(34-10-33-19)15-2-12-14-4-27-8-36-26(14)38-17(12)6-29-15/h1-10H
• InChIKey: KVZWCAKOVTXAAI-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 142.04 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	542.57
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 6-[6-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-12-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]-8-oxa-3,5,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?

The IUPAC name of 6-[6-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-12-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]-8-oxa-3,5,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (CID 138721918) is 6-[6-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-12-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]-8-oxa-3,5,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.

What is the SMILES notation for 6-[6-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-12-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]-8-oxa-3,5,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?

The canonical SMILES for 6-[6-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-12-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]-8-oxa-3,5,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is c1ncc2c(n1)sc1cnc(-c3ncnc4c3sc3ncc(-c5ncnc6c5oc5cncnc56)cc34)cc12.

What is the InChIKey of 6-[6-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-12-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]-8-oxa-3,5,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?

The InChIKey is KVZWCAKOVTXAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H10N10OS2/c1-11(18-23-22(35-9-32-18)21-16(37-23)5-28-7-31-21)3-30-25-13(1)19-24(39-25)20(34-10-33-19)15-2-12-14-4-27-8-36-26(14)38-17(12)6-29-15/h1-10H.

What are the key properties of 6-[6-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-12-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]-8-oxa-3,5,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?

6-[6-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-12-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]-8-oxa-3,5,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene has a molecular weight of 542.57 g/mol, XLogP of 5.61, 2 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-12-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]-8-oxa-3,5,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is sourced from PubChem (CID 138721918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).