6-[(E)-2-[9,11,21,23,32,34,44,46-octaoxo-33,45-di(undecyl)-10,22,33,45-tetrazahexadecacyclo[41.7.1.14,8.116,20.135,39.02,41.03,14.05,50.015,40.017,38.018,27.019,24.028,37.031,36.047,51.012,54]tetrapentaconta-1(50),2(41),3(14),4,6,8(54),12,15,17,19(24),20(53),25,27,29,31(36),35(52),37,39,42,47(51),48-henicosaen-6-yl]ethenyl]-10,22-di(undecyl)-10,22,33,45-tetrazahexadecacyclo[41.7.1.14,8.116,20.135,39.02,41.03,14.05,50.015,40.017,38.018,27.019,24.028,37.031,36.047,51.012,54]tetrapentaconta-1(50),2(41),3(14),4,6,8(54),12,15,17,19(24),20(53),25,27,29,31(36),35(52),37,39,42,47(51),48-henicosaene-9,11,21,23,32,34,44,46-octone

C146H120N8O16 — CID 129303746

About 6-[(E)-2-[9,11,21,23,32,34,44,46-octaoxo-33,45-di(undecyl)-10,22,33,45-tetrazahexadecacyclo[41.7.1.14,8.116,20.135,39.02,41.03,14.05,50.015,40.017,38.018,27.019,24.028,37.031,36.047,51.012,54]tetrapentaconta-1(50),2(41),3(14),4,6,8(54),12,15,17,19(24),20(53),25,27,29,31(36),35(52),37,39,42,47(51),48-henicosaen-6-yl]ethenyl]-10,22-di(undecyl)-10,22,33,45-tetrazahexadecacyclo[41.7.1.14,8.116,20.135,39.02,41.03,14.05,50.015,40.017,38.018,27.019,24.028,37.031,36.047,51.012,54]tetrapentaconta-1(50),2(41),3(14),4,6,8(54),12,15,17,19(24),20(53),25,27,29,31(36),35(52),37,39,42,47(51),48-henicosaene-9,11,21,23,32,34,44,46-octone

6-[(E)-2-[9,11,21,23,32,34,44,46-octaoxo-33,45-di(undecyl)-10,22,33,45-tetrazahexadecacyclo[41.7.1.14,8.116,20.135,39.02,41.03,14.05,50.015,40.017,38.018,27.019,24.028,37.031,36.047,51.012,54]tetrapentaconta-1(50),2(41),3(14),4,6,8(54),12,15,17,19(24),20(53),25,27,29,31(36),35(52),37,39,42,47(51),48-henicosaen-6-yl]ethenyl]-10,22-di(undecyl)-10,22,33,45-tetrazahexadecacyclo[41.7.1.14,8.116,20.135,39.02,41.03,14.05,50.015,40.017,38.018,27.019,24.028,37.031,36.047,51.012,54]tetrapentaconta-1(50),2(41),3(14),4,6,8(54),12,15,17,19(24),20(53),25,27,29,31(36),35(52),37,39,42,47(51),48-henicosaene-9,11,21,23,32,34,44,46-octone (PubChem CID 129303746) has the molecular formula C146H120N8O16 and a molecular weight of 2242.61 g/mol. Its IUPAC name is 6-[(E)-2-[9,11,21,23,32,34,44,46-octaoxo-33,45-di(undecyl)-10,22,33,45-tetrazahexadecacyclo[41.7.1.14,8.116,20.135,39.02,41.03,14.05,50.015,40.017,38.018,27.019,24.028,37.031,36.047,51.012,54]tetrapentaconta-1(50),2(41),3(14),4,6,8(54),12,15,17,19(24),20(53),25,27,29,31(36),35(52),37,39,42,47(51),48-henicosaen-6-yl]ethenyl]-10,22-di(undecyl)-10,22,33,45-tetrazahexadecacyclo[41.7.1.14,8.116,20.135,39.02,41.03,14.05,50.015,40.017,38.018,27.019,24.028,37.031,36.047,51.012,54]tetrapentaconta-1(50),2(41),3(14),4,6,8(54),12,15,17,19(24),20(53),25,27,29,31(36),35(52),37,39,42,47(51),48-henicosaene-9,11,21,23,32,34,44,46-octone.

Molecular Properties

• Compound Name: 6-[(E)-2-[9,11,21,23,32,34,44,46-octaoxo-33,45-di(undecyl)-10,22,33,45-tetrazahexadecacyclo[41.7.1.14,8.116,20.135,39.02,41.03,14.05,50.015,40.017,38.018,27.019,24.028,37.031,36.047,51.012,54]tetrapentaconta-1(50),2(41),3(14),4,6,8(54),12,15,17,19(24),20(53),25,27,29,31(36),35(52),37,39,42,47(51),48-henicosaen-6-yl]ethenyl]-10,22-di(undecyl)-10,22,33,45-tetrazahexadecacyclo[41.7.1.14,8.116,20.135,39.02,41.03,14.05,50.015,40.017,38.018,27.019,24.028,37.031,36.047,51.012,54]tetrapentaconta-1(50),2(41),3(14),4,6,8(54),12,15,17,19(24),20(53),25,27,29,31(36),35(52),37,39,42,47(51),48-henicosaene-9,11,21,23,32,34,44,46-octone
• PubChem CID: 129303746
• Molecular Formula: C146H120N8O16
• Molecular Weight: 2242.61 g/mol
• Exact Mass: 2240.88
• IUPAC Name: 6-[(E)-2-[9,11,21,23,32,34,44,46-octaoxo-33,45-di(undecyl)-10,22,33,45-tetrazahexadecacyclo[41.7.1.14,8.116,20.135,39.02,41.03,14.05,50.015,40.017,38.018,27.019,24.028,37.031,36.047,51.012,54]tetrapentaconta-1(50),2(41),3(14),4,6,8(54),12,15,17,19(24),20(53),25,27,29,31(36),35(52),37,39,42,47(51),48-henicosaen-6-yl]ethenyl]-10,22-di(undecyl)-10,22,33,45-tetrazahexadecacyclo[41.7.1.14,8.116,20.135,39.02,41.03,14.05,50.015,40.017,38.018,27.019,24.028,37.031,36.047,51.012,54]tetrapentaconta-1(50),2(41),3(14),4,6,8(54),12,15,17,19(24),20(53),25,27,29,31(36),35(52),37,39,42,47(51),48-henicosaene-9,11,21,23,32,34,44,46-octone
• SMILES: CCCCCCCCCCCn1c(=O)c2ccc3c4ccc5c(=O)[nH]c(=O)c6cc7c8c9cc%10c(=O)[nH]c(=O)c%11cc(/C=C/c%12cc%13c(=O)n(CCCCCCCCCCC)c(=O)c%14cc%15c%16c%17cc%18c(=O)n(CCCCCCCCCCC)c(=O)c%19ccc%20c%21ccc%22c(=O)[nH]c(=O)c%23cc(c%16c%16cc%24c(=O)[nH]c(=O)c%25ccc%26c%12c(c%13%14)c%15c%16c%26c%25%24)c(c%21c%22%23)c%17c%20c%19%18)c%12c%13ccc%14c(=O)n(CCCCCCCCCCC)c(=O)c%15cc(c8c8cc(c1=O)c2c3c8c7c4c56)c(c%13c%14%15)c9c%12c%11%10
• InChI: InChI=1S/C146H120N8O16/c1-5-9-13-17-21-25-29-33-37-55-151-139(163)80-52-45-73-72-44-50-78-104-93(136(160)148-132(78)156)62-84-110-86-64-95-113-91(134(158)150-138(95)162)59-69(101-76-48-54-82-108-99(145(169)153(141(82)165)57-39-35-31-27-23-19-15-11-7-3)67-89(126(120(76)108)127(86)129(101)113)111(110)87-65-97(143(151)167)106(80)117(73)123(87)122(84)116(72)104)41-42-70-60-96-114-100(146(170)154(142(96)166)58-40-36-32-28-24-20-16-12-8-4)68-90-112-88-66-98-107-81(140(164)152(144(98)168)56-38-34-30-26-22-18-14-10-6-2)53-46-74-71-43-49-77-103-92(135(159)147-131(77)155)61-83(121(115(71)103)124(88)118(74)107)109(112)85-63-94-105-79(133(157)149-137(94)161)51-47-75-102(70)130(114)128(90)125(85)119(75)105/h41-54,59-68H,5-40,55-58H2,1-4H3,(H,147,155,159)(H,148,156,160)(H,149,157,161)(H,150,158,162)/b42-41+
• InChIKey: JSOFXMDZWWURFZ-WQVHNPAPSA-N
• XLogP: 29.86
• TPSA: 356.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 42
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2242.61
LogP ≤ 5	29.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-[9,11,21,23,32,34,44,46-octaoxo-33,45-di(undecyl)-10,22,33,45-tetrazahexadecacyclo[41.7.1.14,8.116,20.135,39.02,41.03,14.05,50.015,40.017,38.018,27.019,24.028,37.031,36.047,51.012,54]tetrapentaconta-1(50),2(41),3(14),4,6,8(54),12,15,17,19(24),20(53),25,27,29,31(36),35(52),37,39,42,47(51),48-henicosaen-6-yl]ethenyl]-10,22-di(undecyl)-10,22,33,45-tetrazahexadecacyclo[41.7.1.14,8.116,20.135,39.02,41.03,14.05,50.015,40.017,38.018,27.019,24.028,37.031,36.047,51.012,54]tetrapentaconta-1(50),2(41),3(14),4,6,8(54),12,15,17,19(24),20(53),25,27,29,31(36),35(52),37,39,42,47(51),48-henicosaene-9,11,21,23,32,34,44,46-octone?

The IUPAC name of 6-[(E)-2-[9,11,21,23,32,34,44,46-octaoxo-33,45-di(undecyl)-10,22,33,45-tetrazahexadecacyclo[41.7.1.14,8.116,20.135,39.02,41.03,14.05,50.015,40.017,38.018,27.019,24.028,37.031,36.047,51.012,54]tetrapentaconta-1(50),2(41),3(14),4,6,8(54),12,15,17,19(24),20(53),25,27,29,31(36),35(52),37,39,42,47(51),48-henicosaen-6-yl]ethenyl]-10,22-di(undecyl)-10,22,33,45-tetrazahexadecacyclo[41.7.1.14,8.116,20.135,39.02,41.03,14.05,50.015,40.017,38.018,27.019,24.028,37.031,36.047,51.012,54]tetrapentaconta-1(50),2(41),3(14),4,6,8(54),12,15,17,19(24),20(53),25,27,29,31(36),35(52),37,39,42,47(51),48-henicosaene-9,11,21,23,32,34,44,46-octone (CID 129303746) is 6-[(E)-2-[9,11,21,23,32,34,44,46-octaoxo-33,45-di(undecyl)-10,22,33,45-tetrazahexadecacyclo[41.7.1.14,8.116,20.135,39.02,41.03,14.05,50.015,40.017,38.018,27.019,24.028,37.031,36.047,51.012,54]tetrapentaconta-1(50),2(41),3(14),4,6,8(54),12,15,17,19(24),20(53),25,27,29,31(36),35(52),37,39,42,47(51),48-henicosaen-6-yl]ethenyl]-10,22-di(undecyl)-10,22,33,45-tetrazahexadecacyclo[41.7.1.14,8.116,20.135,39.02,41.03,14.05,50.015,40.017,38.018,27.019,24.028,37.031,36.047,51.012,54]tetrapentaconta-1(50),2(41),3(14),4,6,8(54),12,15,17,19(24),20(53),25,27,29,31(36),35(52),37,39,42,47(51),48-henicosaene-9,11,21,23,32,34,44,46-octone.

What is the SMILES notation for 6-[(E)-2-[9,11,21,23,32,34,44,46-octaoxo-33,45-di(undecyl)-10,22,33,45-tetrazahexadecacyclo[41.7.1.14,8.116,20.135,39.02,41.03,14.05,50.015,40.017,38.018,27.019,24.028,37.031,36.047,51.012,54]tetrapentaconta-1(50),2(41),3(14),4,6,8(54),12,15,17,19(24),20(53),25,27,29,31(36),35(52),37,39,42,47(51),48-henicosaen-6-yl]ethenyl]-10,22-di(undecyl)-10,22,33,45-tetrazahexadecacyclo[41.7.1.14,8.116,20.135,39.02,41.03,14.05,50.015,40.017,38.018,27.019,24.028,37.031,36.047,51.012,54]tetrapentaconta-1(50),2(41),3(14),4,6,8(54),12,15,17,19(24),20(53),25,27,29,31(36),35(52),37,39,42,47(51),48-henicosaene-9,11,21,23,32,34,44,46-octone?

The canonical SMILES for 6-[(E)-2-[9,11,21,23,32,34,44,46-octaoxo-33,45-di(undecyl)-10,22,33,45-tetrazahexadecacyclo[41.7.1.14,8.116,20.135,39.02,41.03,14.05,50.015,40.017,38.018,27.019,24.028,37.031,36.047,51.012,54]tetrapentaconta-1(50),2(41),3(14),4,6,8(54),12,15,17,19(24),20(53),25,27,29,31(36),35(52),37,39,42,47(51),48-henicosaen-6-yl]ethenyl]-10,22-di(undecyl)-10,22,33,45-tetrazahexadecacyclo[41.7.1.14,8.116,20.135,39.02,41.03,14.05,50.015,40.017,38.018,27.019,24.028,37.031,36.047,51.012,54]tetrapentaconta-1(50),2(41),3(14),4,6,8(54),12,15,17,19(24),20(53),25,27,29,31(36),35(52),37,39,42,47(51),48-henicosaene-9,11,21,23,32,34,44,46-octone is CCCCCCCCCCCn1c(=O)c2ccc3c4ccc5c(=O)[nH]c(=O)c6cc7c8c9cc%10c(=O)[nH]c(=O)c%11cc(/C=C/c%12cc%13c(=O)n(CCCCCCCCCCC)c(=O)c%14cc%15c%16c%17cc%18c(=O)n(CCCCCCCCCCC)c(=O)c%19ccc%20c%21ccc%22c(=O)[nH]c(=O)c%23cc(c%16c%16cc%24c(=O)[nH]c(=O)c%25ccc%26c%12c(c%13%14)c%15c%16c%26c%25%24)c(c%21c%22%23)c%17c%20c%19%18)c%12c%13ccc%14c(=O)n(CCCCCCCCCCC)c(=O)c%15cc(c8c8cc(c1=O)c2c3c8c7c4c56)c(c%13c%14%15)c9c%12c%11%10.

What is the InChIKey of 6-[(E)-2-[9,11,21,23,32,34,44,46-octaoxo-33,45-di(undecyl)-10,22,33,45-tetrazahexadecacyclo[41.7.1.14,8.116,20.135,39.02,41.03,14.05,50.015,40.017,38.018,27.019,24.028,37.031,36.047,51.012,54]tetrapentaconta-1(50),2(41),3(14),4,6,8(54),12,15,17,19(24),20(53),25,27,29,31(36),35(52),37,39,42,47(51),48-henicosaen-6-yl]ethenyl]-10,22-di(undecyl)-10,22,33,45-tetrazahexadecacyclo[41.7.1.14,8.116,20.135,39.02,41.03,14.05,50.015,40.017,38.018,27.019,24.028,37.031,36.047,51.012,54]tetrapentaconta-1(50),2(41),3(14),4,6,8(54),12,15,17,19(24),20(53),25,27,29,31(36),35(52),37,39,42,47(51),48-henicosaene-9,11,21,23,32,34,44,46-octone?

The InChIKey is JSOFXMDZWWURFZ-WQVHNPAPSA-N. The full InChI is InChI=1S/C146H120N8O16/c1-5-9-13-17-21-25-29-33-37-55-151-139(163)80-52-45-73-72-44-50-78-104-93(136(160)148-132(78)156)62-84-110-86-64-95-113-91(134(158)150-138(95)162)59-69(101-76-48-54-82-108-99(145(169)153(141(82)165)57-39-35-31-27-23-19-15-11-7-3)67-89(126(120(76)108)127(86)129(101)113)111(110)87-65-97(143(151)167)106(80)117(73)123(87)122(84)116(72)104)41-42-70-60-96-114-100(146(170)154(142(96)166)58-40-36-32-28-24-20-16-12-8-4)68-90-112-88-66-98-107-81(140(164)152(144(98)168)56-38-34-30-26-22-18-14-10-6-2)53-46-74-71-43-49-77-103-92(135(159)147-131(77)155)61-83(121(115(71)103)124(88)118(74)107)109(112)85-63-94-105-79(133(157)149-137(94)161)51-47-75-102(70)130(114)128(90)125(85)119(75)105/h41-54,59-68H,5-40,55-58H2,1-4H3,(H,147,155,159)(H,148,156,160)(H,149,157,161)(H,150,158,162)/b42-41+.

What are the key properties of 6-[(E)-2-[9,11,21,23,32,34,44,46-octaoxo-33,45-di(undecyl)-10,22,33,45-tetrazahexadecacyclo[41.7.1.14,8.116,20.135,39.02,41.03,14.05,50.015,40.017,38.018,27.019,24.028,37.031,36.047,51.012,54]tetrapentaconta-1(50),2(41),3(14),4,6,8(54),12,15,17,19(24),20(53),25,27,29,31(36),35(52),37,39,42,47(51),48-henicosaen-6-yl]ethenyl]-10,22-di(undecyl)-10,22,33,45-tetrazahexadecacyclo[41.7.1.14,8.116,20.135,39.02,41.03,14.05,50.015,40.017,38.018,27.019,24.028,37.031,36.047,51.012,54]tetrapentaconta-1(50),2(41),3(14),4,6,8(54),12,15,17,19(24),20(53),25,27,29,31(36),35(52),37,39,42,47(51),48-henicosaene-9,11,21,23,32,34,44,46-octone?

6-[(E)-2-[9,11,21,23,32,34,44,46-octaoxo-33,45-di(undecyl)-10,22,33,45-tetrazahexadecacyclo[41.7.1.14,8.116,20.135,39.02,41.03,14.05,50.015,40.017,38.018,27.019,24.028,37.031,36.047,51.012,54]tetrapentaconta-1(50),2(41),3(14),4,6,8(54),12,15,17,19(24),20(53),25,27,29,31(36),35(52),37,39,42,47(51),48-henicosaen-6-yl]ethenyl]-10,22-di(undecyl)-10,22,33,45-tetrazahexadecacyclo[41.7.1.14,8.116,20.135,39.02,41.03,14.05,50.015,40.017,38.018,27.019,24.028,37.031,36.047,51.012,54]tetrapentaconta-1(50),2(41),3(14),4,6,8(54),12,15,17,19(24),20(53),25,27,29,31(36),35(52),37,39,42,47(51),48-henicosaene-9,11,21,23,32,34,44,46-octone has a molecular weight of 2242.61 g/mol, XLogP of 29.86, 42 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(E)-2-[9,11,21,23,32,34,44,46-octaoxo-33,45-di(undecyl)-10,22,33,45-tetrazahexadecacyclo[41.7.1.14,8.116,20.135,39.02,41.03,14.05,50.015,40.017,38.018,27.019,24.028,37.031,36.047,51.012,54]tetrapentaconta-1(50),2(41),3(14),4,6,8(54),12,15,17,19(24),20(53),25,27,29,31(36),35(52),37,39,42,47(51),48-henicosaen-6-yl]ethenyl]-10,22-di(undecyl)-10,22,33,45-tetrazahexadecacyclo[41.7.1.14,8.116,20.135,39.02,41.03,14.05,50.015,40.017,38.018,27.019,24.028,37.031,36.047,51.012,54]tetrapentaconta-1(50),2(41),3(14),4,6,8(54),12,15,17,19(24),20(53),25,27,29,31(36),35(52),37,39,42,47(51),48-henicosaene-9,11,21,23,32,34,44,46-octone is sourced from PubChem (CID 129303746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).