4-[5-(15-methyl-12-octyl-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole

C60H69N3O2S3 — CID 88533575

About 4-[5-(15-methyl-12-octyl-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole

4-[5-(15-methyl-12-octyl-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole (PubChem CID 88533575) has the molecular formula C60H69N3O2S3 and a molecular weight of 960.43 g/mol. Its IUPAC name is 4-[5-(15-methyl-12-octyl-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole.

Molecular Properties

• Compound Name: 4-[5-(15-methyl-12-octyl-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole
• PubChem CID: 88533575
• Molecular Formula: C60H69N3O2S3
• Molecular Weight: 960.43 g/mol
• Exact Mass: 959.46
• IUPAC Name: 4-[5-(15-methyl-12-octyl-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole
• SMILES: CCCCCCCCOc1c(OCCCCCCCC)c(-c2ccc(-c3cc4c5c6c3cccc6c3cccc6c(C)cc(c5c63)n4CCCCCCCC)s2)c2nsnc2c1-c1ccc(C)s1
• InChI: InChI=1S/C60H69N3O2S3/c1-6-9-12-15-18-21-34-63-46-37-39(4)41-26-24-27-42-43-28-25-29-44-45(38-47(63)54(52(43)44)53(46)51(41)42)48-32-33-50(67-48)56-58-57(61-68-62-58)55(49-31-30-40(5)66-49)59(64-35-22-19-16-13-10-7-2)60(56)65-36-23-20-17-14-11-8-3/h24-33,37-38H,6-23,34-36H2,1-5H3
• InChIKey: DUEASVONHRNELK-UHFFFAOYSA-N
• XLogP: 19.71
• TPSA: 49.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 26
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	960.43
LogP ≤ 5	19.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-(15-methyl-12-octyl-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole?

The IUPAC name of 4-[5-(15-methyl-12-octyl-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole (CID 88533575) is 4-[5-(15-methyl-12-octyl-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole.

What is the SMILES notation for 4-[5-(15-methyl-12-octyl-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole?

The canonical SMILES for 4-[5-(15-methyl-12-octyl-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole is CCCCCCCCOc1c(OCCCCCCCC)c(-c2ccc(-c3cc4c5c6c3cccc6c3cccc6c(C)cc(c5c63)n4CCCCCCCC)s2)c2nsnc2c1-c1ccc(C)s1.

What is the InChIKey of 4-[5-(15-methyl-12-octyl-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole?

The InChIKey is DUEASVONHRNELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H69N3O2S3/c1-6-9-12-15-18-21-34-63-46-37-39(4)41-26-24-27-42-43-28-25-29-44-45(38-47(63)54(52(43)44)53(46)51(41)42)48-32-33-50(67-48)56-58-57(61-68-62-58)55(49-31-30-40(5)66-49)59(64-35-22-19-16-13-10-7-2)60(56)65-36-23-20-17-14-11-8-3/h24-33,37-38H,6-23,34-36H2,1-5H3.

What are the key properties of 4-[5-(15-methyl-12-octyl-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole?

4-[5-(15-methyl-12-octyl-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole has a molecular weight of 960.43 g/mol, XLogP of 19.71, 26 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(15-methyl-12-octyl-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole is sourced from PubChem (CID 88533575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).