10-[7-[7,18-bis(2-hexyldecyl)-6,8,17-trioxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-2-benzothiophen-4-yl]-7,18-bis(2-hexyldecyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

C120H152N4O7S — CID 140959350

About 10-[7-[7,18-bis(2-hexyldecyl)-6,8,17-trioxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-2-benzothiophen-4-yl]-7,18-bis(2-hexyldecyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

10-[7-[7,18-bis(2-hexyldecyl)-6,8,17-trioxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-2-benzothiophen-4-yl]-7,18-bis(2-hexyldecyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (PubChem CID 140959350) has the molecular formula C120H152N4O7S and a molecular weight of 1794.62 g/mol. Its IUPAC name is 10-[7-[7,18-bis(2-hexyldecyl)-6,8,17-trioxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-2-benzothiophen-4-yl]-7,18-bis(2-hexyldecyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.

Molecular Properties

• Compound Name: 10-[7-[7,18-bis(2-hexyldecyl)-6,8,17-trioxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-2-benzothiophen-4-yl]-7,18-bis(2-hexyldecyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
• PubChem CID: 140959350
• Molecular Formula: C120H152N4O7S
• Molecular Weight: 1794.62 g/mol
• Exact Mass: 1793.14
• IUPAC Name: 10-[7-[7,18-bis(2-hexyldecyl)-6,8,17-trioxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-2-benzothiophen-4-yl]-7,18-bis(2-hexyldecyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
• SMILES: CCCCCCCCC(CCCCCC)CN1Cc2ccc3c4ccc5c6c(c(-c7ccc(-c8cc9c%10ccc%11c%12c(ccc(c%13ccc%14c(c8C(=O)N(CC(CCCCCC)CCCCCCCC)C%14=O)c%139)c%12%10)C(=O)N(CC(CCCCCC)CCCCCCCC)C%11=O)c8cscc78)cc(c7ccc(c2c37)C1=O)c64)C(=O)N(CC(CCCCCC)CCCCCCCC)C5=O
• InChI: InChI=1S/C120H152N4O7S/c1-9-17-25-33-37-45-50-80(49-41-29-21-13-5)73-121-77-84-57-58-87-89-62-69-96-110-107(89)100(91-64-66-93(114(121)125)104(84)105(87)91)71-98(112(110)119(130)123(117(96)128)75-82(52-43-31-23-15-7)55-47-39-35-27-19-11-3)85-59-60-86(103-79-132-78-102(85)103)99-72-101-92-65-68-95-109-94(115(126)122(116(95)127)74-81(51-42-30-22-14-6)54-46-38-34-26-18-10-2)67-61-88(106(92)109)90-63-70-97-111(108(90)101)113(99)120(131)124(118(97)129)76-83(53-44-32-24-16-8)56-48-40-36-28-20-12-4/h57-72,78-83H,9-56,73-77H2,1-8H3
• InChIKey: JQSZSLVDCIBIGT-UHFFFAOYSA-N
• XLogP: 34.43
• TPSA: 132.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 58
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1794.62
LogP ≤ 5	34.43
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': 'phthalimide', '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 10-[7-[7,18-bis(2-hexyldecyl)-6,8,17-trioxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-2-benzothiophen-4-yl]-7,18-bis(2-hexyldecyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?

The IUPAC name of 10-[7-[7,18-bis(2-hexyldecyl)-6,8,17-trioxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-2-benzothiophen-4-yl]-7,18-bis(2-hexyldecyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (CID 140959350) is 10-[7-[7,18-bis(2-hexyldecyl)-6,8,17-trioxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-2-benzothiophen-4-yl]-7,18-bis(2-hexyldecyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.

What is the SMILES notation for 10-[7-[7,18-bis(2-hexyldecyl)-6,8,17-trioxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-2-benzothiophen-4-yl]-7,18-bis(2-hexyldecyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?

The canonical SMILES for 10-[7-[7,18-bis(2-hexyldecyl)-6,8,17-trioxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-2-benzothiophen-4-yl]-7,18-bis(2-hexyldecyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is CCCCCCCCC(CCCCCC)CN1Cc2ccc3c4ccc5c6c(c(-c7ccc(-c8cc9c%10ccc%11c%12c(ccc(c%13ccc%14c(c8C(=O)N(CC(CCCCCC)CCCCCCCC)C%14=O)c%139)c%12%10)C(=O)N(CC(CCCCCC)CCCCCCCC)C%11=O)c8cscc78)cc(c7ccc(c2c37)C1=O)c64)C(=O)N(CC(CCCCCC)CCCCCCCC)C5=O.

What is the InChIKey of 10-[7-[7,18-bis(2-hexyldecyl)-6,8,17-trioxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-2-benzothiophen-4-yl]-7,18-bis(2-hexyldecyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?

The InChIKey is JQSZSLVDCIBIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C120H152N4O7S/c1-9-17-25-33-37-45-50-80(49-41-29-21-13-5)73-121-77-84-57-58-87-89-62-69-96-110-107(89)100(91-64-66-93(114(121)125)104(84)105(87)91)71-98(112(110)119(130)123(117(96)128)75-82(52-43-31-23-15-7)55-47-39-35-27-19-11-3)85-59-60-86(103-79-132-78-102(85)103)99-72-101-92-65-68-95-109-94(115(126)122(116(95)127)74-81(51-42-30-22-14-6)54-46-38-34-26-18-10-2)67-61-88(106(92)109)90-63-70-97-111(108(90)101)113(99)120(131)124(118(97)129)76-83(53-44-32-24-16-8)56-48-40-36-28-20-12-4/h57-72,78-83H,9-56,73-77H2,1-8H3.

What are the key properties of 10-[7-[7,18-bis(2-hexyldecyl)-6,8,17-trioxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-2-benzothiophen-4-yl]-7,18-bis(2-hexyldecyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?

10-[7-[7,18-bis(2-hexyldecyl)-6,8,17-trioxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-2-benzothiophen-4-yl]-7,18-bis(2-hexyldecyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone has a molecular weight of 1794.62 g/mol, XLogP of 34.43, 58 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[7-[7,18-bis(2-hexyldecyl)-6,8,17-trioxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-2-benzothiophen-4-yl]-7,18-bis(2-hexyldecyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 140959350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).