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

C33H13N17OS — CID 138722066

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

10-[4-[13-(4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)-3,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-12-yl]-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (PubChem CID 138722066) has the molecular formula C33H13N17OS and a molecular weight of 695.65 g/mol. Its IUPAC name is 10-[4-[13-(4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)-3,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-12-yl]-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.

Molecular Properties

• Compound Name: 10-[4-[13-(4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)-3,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-12-yl]-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
• PubChem CID: 138722066
• Molecular Formula: C33H13N17OS
• Molecular Weight: 695.65 g/mol
• Exact Mass: 695.12
• IUPAC Name: 10-[4-[13-(4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)-3,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-12-yl]-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
• SMILES: c1ncc2oc3c(-c4cnc5sc6cnc(-n7c8nccnc8c8c(-n9c%10ncncc%10c%10cncnc%109)ncnc87)nc6c5n4)ccnc3c2n1
• InChI: InChI=1S/C33H13N17OS/c1-2-37-24-21-18(8-36-10-42-21)51-26(24)14(1)17-7-40-32-25(47-17)22-19(52-32)9-41-33(48-22)50-30-20(23-31(50)39-4-3-38-23)29(45-13-46-30)49-27-15(5-34-11-43-27)16-6-35-12-44-28(16)49/h1-13H
• InChIKey: YRNYFSHEFLUJRR-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 216.35 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.65
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

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

The IUPAC name of 10-[4-[13-(4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)-3,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-12-yl]-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (CID 138722066) is 10-[4-[13-(4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)-3,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-12-yl]-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.

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

The canonical SMILES for 10-[4-[13-(4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)-3,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-12-yl]-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is c1ncc2oc3c(-c4cnc5sc6cnc(-n7c8nccnc8c8c(-n9c%10ncncc%10c%10cncnc%109)ncnc87)nc6c5n4)ccnc3c2n1.

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

The InChIKey is YRNYFSHEFLUJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H13N17OS/c1-2-37-24-21-18(8-36-10-42-21)51-26(24)14(1)17-7-40-32-25(47-17)22-19(52-32)9-41-33(48-22)50-30-20(23-31(50)39-4-3-38-23)29(45-13-46-30)49-27-15(5-34-11-43-27)16-6-35-12-44-28(16)49/h1-13H.

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

10-[4-[13-(4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)-3,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-12-yl]-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene has a molecular weight of 695.65 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[4-[13-(4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)-3,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-12-yl]-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is sourced from PubChem (CID 138722066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).