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

C36H28N6S6 — CID 139244328

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

7-(7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-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]pyridine (PubChem CID 139244328) has the molecular formula C36H28N6S6 and a molecular weight of 737.06 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-[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]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-[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]pyridine
• PubChem CID: 139244328
• Molecular Formula: C36H28N6S6
• Molecular Weight: 737.06 g/mol
• Exact Mass: 736.07
• 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-[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]pyridine
• SMILES: CCC1(CC)c2ccsc2-c2sc(-c3cnc(-c4cc5c(s4)-c4sc(-c6cncc7nsnc67)cc4C5(CC)CC)c4nsnc34)cc21
• InChI: InChI=1S/C36H28N6S6/c1-5-35(6-2)19-9-10-43-31(19)32-20(35)11-25(44-32)18-15-38-29(30-28(18)41-48-42-30)26-13-22-34(46-26)33-21(36(22,7-3)8-4)12-24(45-33)17-14-37-16-23-27(17)40-47-39-23/h9-16H,5-8H2,1-4H3
• InChIKey: UATYDTMSIXYOIT-UHFFFAOYSA-N
• XLogP: 11.91
• TPSA: 77.34 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	737.06
LogP ≤ 5	11.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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-[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]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-[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]pyridine (CID 139244328) is 7-(7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-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]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-[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]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-[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]pyridine is CCC1(CC)c2ccsc2-c2sc(-c3cnc(-c4cc5c(s4)-c4sc(-c6cncc7nsnc67)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-[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]pyridine?

The InChIKey is UATYDTMSIXYOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N6S6/c1-5-35(6-2)19-9-10-43-31(19)32-20(35)11-25(44-32)18-15-38-29(30-28(18)41-48-42-30)26-13-22-34(46-26)33-21(36(22,7-3)8-4)12-24(45-33)17-14-37-16-23-27(17)40-47-39-23/h9-16H,5-8H2,1-4H3.

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-[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]pyridine?

7-(7,7-diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-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]pyridine has a molecular weight of 737.06 g/mol, XLogP of 11.91, 7 rotatable bonds, 0 hydrogen bond donors, and 12 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-[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]pyridine is sourced from PubChem (CID 139244328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).