6-(2,1,3-benzothiadiazol-4-yl)-9,18-di(heptadecan-9-yl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene

C54H78N4S3 — CID 139213224

About 6-(2,1,3-benzothiadiazol-4-yl)-9,18-di(heptadecan-9-yl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene

6-(2,1,3-benzothiadiazol-4-yl)-9,18-di(heptadecan-9-yl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene (PubChem CID 139213224) has the molecular formula C54H78N4S3 and a molecular weight of 879.45 g/mol. Its IUPAC name is 6-(2,1,3-benzothiadiazol-4-yl)-9,18-di(heptadecan-9-yl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene.

Molecular Properties

• Compound Name: 6-(2,1,3-benzothiadiazol-4-yl)-9,18-di(heptadecan-9-yl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
• PubChem CID: 139213224
• Molecular Formula: C54H78N4S3
• Molecular Weight: 879.45 g/mol
• Exact Mass: 878.54
• IUPAC Name: 6-(2,1,3-benzothiadiazol-4-yl)-9,18-di(heptadecan-9-yl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
• SMILES: CCCCCCCCC(CCCCCCCC)n1c2cc3c4sc(-c5cccc6nsnc56)cc4n(C(CCCCCCCC)CCCCCCCC)c3cc2c2sccc21
• InChI: InChI=1S/C54H78N4S3/c1-5-9-13-17-21-25-30-41(31-26-22-18-14-10-6-2)57-47-36-37-59-53(47)44-38-49-45(39-48(44)57)54-50(40-51(60-54)43-34-29-35-46-52(43)56-61-55-46)58(49)42(32-27-23-19-15-11-7-3)33-28-24-20-16-12-8-4/h29,34-42H,5-28,30-33H2,1-4H3
• InChIKey: BEKXUBPZYUPYLM-UHFFFAOYSA-N
• XLogP: 19.78
• TPSA: 35.64 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 31
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.45
LogP ≤ 5	19.78
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 6-(2,1,3-benzothiadiazol-4-yl)-9,18-di(heptadecan-9-yl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene?

The IUPAC name of 6-(2,1,3-benzothiadiazol-4-yl)-9,18-di(heptadecan-9-yl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene (CID 139213224) is 6-(2,1,3-benzothiadiazol-4-yl)-9,18-di(heptadecan-9-yl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene.

What is the SMILES notation for 6-(2,1,3-benzothiadiazol-4-yl)-9,18-di(heptadecan-9-yl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene?

The canonical SMILES for 6-(2,1,3-benzothiadiazol-4-yl)-9,18-di(heptadecan-9-yl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene is CCCCCCCCC(CCCCCCCC)n1c2cc3c4sc(-c5cccc6nsnc56)cc4n(C(CCCCCCCC)CCCCCCCC)c3cc2c2sccc21.

What is the InChIKey of 6-(2,1,3-benzothiadiazol-4-yl)-9,18-di(heptadecan-9-yl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene?

The InChIKey is BEKXUBPZYUPYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H78N4S3/c1-5-9-13-17-21-25-30-41(31-26-22-18-14-10-6-2)57-47-36-37-59-53(47)44-38-49-45(39-48(44)57)54-50(40-51(60-54)43-34-29-35-46-52(43)56-61-55-46)58(49)42(32-27-23-19-15-11-7-3)33-28-24-20-16-12-8-4/h29,34-42H,5-28,30-33H2,1-4H3.

What are the key properties of 6-(2,1,3-benzothiadiazol-4-yl)-9,18-di(heptadecan-9-yl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene?

6-(2,1,3-benzothiadiazol-4-yl)-9,18-di(heptadecan-9-yl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene has a molecular weight of 879.45 g/mol, XLogP of 19.78, 31 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,1,3-benzothiadiazol-4-yl)-9,18-di(heptadecan-9-yl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene is sourced from PubChem (CID 139213224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).