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

C30H23N11OS — CID 142292569

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

ethane;12-(3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-11-yl)-4-(8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-11-yl)-8-oxa-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (PubChem CID 142292569) has the molecular formula C30H23N11OS and a molecular weight of 585.66 g/mol. Its IUPAC name is ethane;12-(3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-11-yl)-4-(8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-11-yl)-8-oxa-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.

Molecular Properties

• Compound Name: ethane;12-(3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-11-yl)-4-(8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-11-yl)-8-oxa-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
• PubChem CID: 142292569
• Molecular Formula: C30H23N11OS
• Molecular Weight: 585.66 g/mol
• Exact Mass: 585.18
• IUPAC Name: ethane;12-(3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-11-yl)-4-(8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-11-yl)-8-oxa-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
• SMILES: CC.CC.c1cnc2c(n1)Cc1nc(-c3cnc4oc5cnc(-c6cnc7c(c6)sc6nccnc67)nc5c4n3)ncc1-2
• InChI: InChI=1S/C26H11N11OS.2C2H6/c1-2-28-18-12-8-32-24(36-13(12)6-14(18)27-1)15-9-34-25-21(35-15)19-16(38-25)10-33-23(37-19)11-5-17-20(31-7-11)22-26(39-17)30-4-3-29-22;2*1-2/h1-5,7-10H,6H2;2*1-2H3
• InChIKey: NJANSGKKKXVKCT-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 154.93 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	585.66
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of ethane;12-(3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-11-yl)-4-(8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-11-yl)-8-oxa-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (CID 142292569) is ethane;12-(3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-11-yl)-4-(8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-11-yl)-8-oxa-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.

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

The canonical SMILES for ethane;12-(3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-11-yl)-4-(8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-11-yl)-8-oxa-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is CC.CC.c1cnc2c(n1)Cc1nc(-c3cnc4oc5cnc(-c6cnc7c(c6)sc6nccnc67)nc5c4n3)ncc1-2.

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

The InChIKey is NJANSGKKKXVKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H11N11OS.2C2H6/c1-2-28-18-12-8-32-24(36-13(12)6-14(18)27-1)15-9-34-25-21(35-15)19-16(38-25)10-33-23(37-19)11-5-17-20(31-7-11)22-26(39-17)30-4-3-29-22;2*1-2/h1-5,7-10H,6H2;2*1-2H3.

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

ethane;12-(3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-11-yl)-4-(8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-11-yl)-8-oxa-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene has a molecular weight of 585.66 g/mol, XLogP of 6.26, 2 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;12-(3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-11-yl)-4-(8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-11-yl)-8-oxa-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is sourced from PubChem (CID 142292569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).