7-bromo-4-(8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine

C38H54BrN3OS3 — CID 170225823

About 7-bromo-4-(8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine

7-bromo-4-(8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine (PubChem CID 170225823) has the molecular formula C38H54BrN3OS3 and a molecular weight of 744.97 g/mol. Its IUPAC name is 7-bromo-4-(8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine.

Molecular Properties

• Compound Name: 7-bromo-4-(8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine
• PubChem CID: 170225823
• Molecular Formula: C38H54BrN3OS3
• Molecular Weight: 744.97 g/mol
• Exact Mass: 743.26
• IUPAC Name: 7-bromo-4-(8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine
• SMILES: CCCCCCCCCCCCC1(CCCCCCCCCCCC)Oc2ccsc2-c2sc(-c3ncc(Br)c4nsnc34)cc21
• InChI: InChI=1S/C38H54BrN3OS3/c1-3-5-7-9-11-13-15-17-19-21-24-38(25-22-20-18-16-14-12-10-8-6-4-2)29-27-32(45-36(29)37-31(43-38)23-26-44-37)34-35-33(41-46-42-35)30(39)28-40-34/h23,26-28H,3-22,24-25H2,1-2H3
• InChIKey: KBZPFSILAIJJNS-UHFFFAOYSA-N
• XLogP: 14.52
• TPSA: 47.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.97
LogP ≤ 5	14.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-(8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine?

The IUPAC name of 7-bromo-4-(8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine (CID 170225823) is 7-bromo-4-(8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine.

What is the SMILES notation for 7-bromo-4-(8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine?

The canonical SMILES for 7-bromo-4-(8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine is CCCCCCCCCCCCC1(CCCCCCCCCCCC)Oc2ccsc2-c2sc(-c3ncc(Br)c4nsnc34)cc21.

What is the InChIKey of 7-bromo-4-(8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine?

The InChIKey is KBZPFSILAIJJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54BrN3OS3/c1-3-5-7-9-11-13-15-17-19-21-24-38(25-22-20-18-16-14-12-10-8-6-4-2)29-27-32(45-36(29)37-31(43-38)23-26-44-37)34-35-33(41-46-42-35)30(39)28-40-34/h23,26-28H,3-22,24-25H2,1-2H3.

What are the key properties of 7-bromo-4-(8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine?

7-bromo-4-(8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine has a molecular weight of 744.97 g/mol, XLogP of 14.52, 23 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-4-(8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine is sourced from PubChem (CID 170225823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).