7-(7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-[10-[4-[7,7-diethyl-10-([1,2,5]thiadiazolo[3,4-c]pyridin-7-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine

C54H41N9S9 — CID 139244329

About 7-(7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-[10-[4-[7,7-diethyl-10-([1,2,5]thiadiazolo[3,4-c]pyridin-7-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine

7-(7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-[10-[4-[7,7-diethyl-10-([1,2,5]thiadiazolo[3,4-c]pyridin-7-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine (PubChem CID 139244329) has the molecular formula C54H41N9S9 and a molecular weight of 1104.59 g/mol. Its IUPAC name is 7-(7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-[10-[4-[7,7-diethyl-10-([1,2,5]thiadiazolo[3,4-c]pyridin-7-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine.

Molecular Properties

• Compound Name: 7-(7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-[10-[4-[7,7-diethyl-10-([1,2,5]thiadiazolo[3,4-c]pyridin-7-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
• PubChem CID: 139244329
• Molecular Formula: C54H41N9S9
• Molecular Weight: 1104.59 g/mol
• Exact Mass: 1103.10
• IUPAC Name: 7-(7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-[10-[4-[7,7-diethyl-10-([1,2,5]thiadiazolo[3,4-c]pyridin-7-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
• SMILES: CCC1(CC)c2ccsc2-c2sc(-c3cnc(-c4cc5c(s4)-c4sc(-c6cnc(-c7cc8c(s7)-c7sc(-c9cncc%10nsnc9%10)cc7C8(CC)CC)c7nsnc67)cc4C5(CC)CC)c4nsnc34)cc21
• InChI: InChI=1S/C54H41N9S9/c1-7-52(8-2)27-13-14-64-46(27)47-28(52)15-35(65-47)25-21-56-42(44-40(25)60-71-62-44)38-19-32-51(69-38)49-30(54(32,11-5)12-6)17-36(67-49)26-22-57-43(45-41(26)61-72-63-45)37-18-31-50(68-37)48-29(53(31,9-3)10-4)16-34(66-48)24-20-55-23-33-39(24)59-70-58-33/h13-23H,7-12H2,1-6H3
• InChIKey: JTNISIJCONLQKT-UHFFFAOYSA-N
• XLogP: 17.85
• TPSA: 116.01 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1104.59
LogP ≤ 5	17.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 7-(7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-[10-[4-[7,7-diethyl-10-([1,2,5]thiadiazolo[3,4-c]pyridin-7-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?

The IUPAC name of 7-(7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-[10-[4-[7,7-diethyl-10-([1,2,5]thiadiazolo[3,4-c]pyridin-7-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine (CID 139244329) is 7-(7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-[10-[4-[7,7-diethyl-10-([1,2,5]thiadiazolo[3,4-c]pyridin-7-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine.

What is the SMILES notation for 7-(7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-[10-[4-[7,7-diethyl-10-([1,2,5]thiadiazolo[3,4-c]pyridin-7-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?

The canonical SMILES for 7-(7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-[10-[4-[7,7-diethyl-10-([1,2,5]thiadiazolo[3,4-c]pyridin-7-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine is CCC1(CC)c2ccsc2-c2sc(-c3cnc(-c4cc5c(s4)-c4sc(-c6cnc(-c7cc8c(s7)-c7sc(-c9cncc%10nsnc9%10)cc7C8(CC)CC)c7nsnc67)cc4C5(CC)CC)c4nsnc34)cc21.

What is the InChIKey of 7-(7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-[10-[4-[7,7-diethyl-10-([1,2,5]thiadiazolo[3,4-c]pyridin-7-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?

The InChIKey is JTNISIJCONLQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H41N9S9/c1-7-52(8-2)27-13-14-64-46(27)47-28(52)15-35(65-47)25-21-56-42(44-40(25)60-71-62-44)38-19-32-51(69-38)49-30(54(32,11-5)12-6)17-36(67-49)26-22-57-43(45-41(26)61-72-63-45)37-18-31-50(68-37)48-29(53(31,9-3)10-4)16-34(66-48)24-20-55-23-33-39(24)59-70-58-33/h13-23H,7-12H2,1-6H3.

What are the key properties of 7-(7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-[10-[4-[7,7-diethyl-10-([1,2,5]thiadiazolo[3,4-c]pyridin-7-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?

7-(7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-[10-[4-[7,7-diethyl-10-([1,2,5]thiadiazolo[3,4-c]pyridin-7-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine has a molecular weight of 1104.59 g/mol, XLogP of 17.85, 11 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-[10-[4-[7,7-diethyl-10-([1,2,5]thiadiazolo[3,4-c]pyridin-7-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine is sourced from PubChem (CID 139244329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).