6-N,6-N,9-N,9-N,36-N,36-N,39-N,39-N-octabutyl-61,65,69,73-tetrahexyl-19,26,49,56-tetraoxo-2,13,17,28,32,43,47,58-octaoxa-4,11,34,41-tetrazaheptadecacyclo[57.15.1.160,74.03,12.05,10.014,72.016,70.018,27.020,25.029,68.031,66.033,42.035,40.044,64.046,62.048,57.050,55]hexaheptaconta-1(74),3,5,7,9,11,14(72),15,18(27),20,22,24,29,31(66),33,35,37,39,41,44(64),45,48(57),50,52,54,59(75),60(76),62,67,70-triacontaene-6,9,36,39-tetracarboxamide

C124H148N8O16 — CID 102344629

About 6-N,6-N,9-N,9-N,36-N,36-N,39-N,39-N-octabutyl-61,65,69,73-tetrahexyl-19,26,49,56-tetraoxo-2,13,17,28,32,43,47,58-octaoxa-4,11,34,41-tetrazaheptadecacyclo[57.15.1.160,74.03,12.05,10.014,72.016,70.018,27.020,25.029,68.031,66.033,42.035,40.044,64.046,62.048,57.050,55]hexaheptaconta-1(74),3,5,7,9,11,14(72),15,18(27),20,22,24,29,31(66),33,35,37,39,41,44(64),45,48(57),50,52,54,59(75),60(76),62,67,70-triacontaene-6,9,36,39-tetracarboxamide

6-N,6-N,9-N,9-N,36-N,36-N,39-N,39-N-octabutyl-61,65,69,73-tetrahexyl-19,26,49,56-tetraoxo-2,13,17,28,32,43,47,58-octaoxa-4,11,34,41-tetrazaheptadecacyclo[57.15.1.160,74.03,12.05,10.014,72.016,70.018,27.020,25.029,68.031,66.033,42.035,40.044,64.046,62.048,57.050,55]hexaheptaconta-1(74),3,5,7,9,11,14(72),15,18(27),20,22,24,29,31(66),33,35,37,39,41,44(64),45,48(57),50,52,54,59(75),60(76),62,67,70-triacontaene-6,9,36,39-tetracarboxamide (PubChem CID 102344629) has the molecular formula C124H148N8O16 and a molecular weight of 2006.59 g/mol. Its IUPAC name is 6-N,6-N,9-N,9-N,36-N,36-N,39-N,39-N-octabutyl-61,65,69,73-tetrahexyl-19,26,49,56-tetraoxo-2,13,17,28,32,43,47,58-octaoxa-4,11,34,41-tetrazaheptadecacyclo[57.15.1.160,74.03,12.05,10.014,72.016,70.018,27.020,25.029,68.031,66.033,42.035,40.044,64.046,62.048,57.050,55]hexaheptaconta-1(74),3,5,7,9,11,14(72),15,18(27),20,22,24,29,31(66),33,35,37,39,41,44(64),45,48(57),50,52,54,59(75),60(76),62,67,70-triacontaene-6,9,36,39-tetracarboxamide.

Molecular Properties

• Compound Name: 6-N,6-N,9-N,9-N,36-N,36-N,39-N,39-N-octabutyl-61,65,69,73-tetrahexyl-19,26,49,56-tetraoxo-2,13,17,28,32,43,47,58-octaoxa-4,11,34,41-tetrazaheptadecacyclo[57.15.1.160,74.03,12.05,10.014,72.016,70.018,27.020,25.029,68.031,66.033,42.035,40.044,64.046,62.048,57.050,55]hexaheptaconta-1(74),3,5,7,9,11,14(72),15,18(27),20,22,24,29,31(66),33,35,37,39,41,44(64),45,48(57),50,52,54,59(75),60(76),62,67,70-triacontaene-6,9,36,39-tetracarboxamide
• PubChem CID: 102344629
• Molecular Formula: C124H148N8O16
• Molecular Weight: 2006.59 g/mol
• Exact Mass: 2005.10
• IUPAC Name: 6-N,6-N,9-N,9-N,36-N,36-N,39-N,39-N-octabutyl-61,65,69,73-tetrahexyl-19,26,49,56-tetraoxo-2,13,17,28,32,43,47,58-octaoxa-4,11,34,41-tetrazaheptadecacyclo[57.15.1.160,74.03,12.05,10.014,72.016,70.018,27.020,25.029,68.031,66.033,42.035,40.044,64.046,62.048,57.050,55]hexaheptaconta-1(74),3,5,7,9,11,14(72),15,18(27),20,22,24,29,31(66),33,35,37,39,41,44(64),45,48(57),50,52,54,59(75),60(76),62,67,70-triacontaene-6,9,36,39-tetracarboxamide
• SMILES: CCCCCCC1c2cc3c4cc2OC2=C(Oc5cc6c(cc51)C(CCCCCC)c1cc5c(cc1Oc1nc7c(C(=O)N(CCCC)CCCC)ccc(C(=O)N(CCCC)CCCC)c7nc1O6)OC1=C(Oc6cc(c(cc6C5CCCCCC)C3CCCCCC)Oc3nc5c(C(=O)N(CCCC)CCCC)ccc(C(=O)N(CCCC)CCCC)c5nc3O4)C(=O)c3ccccc3C1=O)C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C124H148N8O16/c1-13-25-37-41-49-77-89-69-93-79(51-43-39-27-15-3)95-71-91-78(50-42-38-26-14-2)92-72-96-80(52-44-40-28-16-4)94-70-90(77)98-74-102(94)146-118-120(128-108-88(124(140)132(67-35-23-11)68-36-24-12)60-58-86(106(108)126-118)122(138)130(63-31-19-7)64-32-20-8)148-104(96)76-100(92)144-116-112(136)84-56-48-47-55-83(84)111(135)115(116)143-99(91)75-103(95)147-119-117(145-101(93)73-97(89)141-113-109(133)81-53-45-46-54-82(81)110(134)114(113)142-98)125-105-85(121(137)129(61-29-17-5)62-30-18-6)57-59-87(107(105)127-119)123(139)131(65-33-21-9)66-34-22-10/h45-48,53-60,69-80H,13-44,49-52,61-68H2,1-12H3
• InChIKey: FSFATEMIQCPPEY-UHFFFAOYSA-N
• XLogP: 30.39
• TPSA: 274.92 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 48
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2006.59
LogP ≤ 5	30.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-N,6-N,9-N,9-N,36-N,36-N,39-N,39-N-octabutyl-61,65,69,73-tetrahexyl-19,26,49,56-tetraoxo-2,13,17,28,32,43,47,58-octaoxa-4,11,34,41-tetrazaheptadecacyclo[57.15.1.160,74.03,12.05,10.014,72.016,70.018,27.020,25.029,68.031,66.033,42.035,40.044,64.046,62.048,57.050,55]hexaheptaconta-1(74),3,5,7,9,11,14(72),15,18(27),20,22,24,29,31(66),33,35,37,39,41,44(64),45,48(57),50,52,54,59(75),60(76),62,67,70-triacontaene-6,9,36,39-tetracarboxamide?

The IUPAC name of 6-N,6-N,9-N,9-N,36-N,36-N,39-N,39-N-octabutyl-61,65,69,73-tetrahexyl-19,26,49,56-tetraoxo-2,13,17,28,32,43,47,58-octaoxa-4,11,34,41-tetrazaheptadecacyclo[57.15.1.160,74.03,12.05,10.014,72.016,70.018,27.020,25.029,68.031,66.033,42.035,40.044,64.046,62.048,57.050,55]hexaheptaconta-1(74),3,5,7,9,11,14(72),15,18(27),20,22,24,29,31(66),33,35,37,39,41,44(64),45,48(57),50,52,54,59(75),60(76),62,67,70-triacontaene-6,9,36,39-tetracarboxamide (CID 102344629) is 6-N,6-N,9-N,9-N,36-N,36-N,39-N,39-N-octabutyl-61,65,69,73-tetrahexyl-19,26,49,56-tetraoxo-2,13,17,28,32,43,47,58-octaoxa-4,11,34,41-tetrazaheptadecacyclo[57.15.1.160,74.03,12.05,10.014,72.016,70.018,27.020,25.029,68.031,66.033,42.035,40.044,64.046,62.048,57.050,55]hexaheptaconta-1(74),3,5,7,9,11,14(72),15,18(27),20,22,24,29,31(66),33,35,37,39,41,44(64),45,48(57),50,52,54,59(75),60(76),62,67,70-triacontaene-6,9,36,39-tetracarboxamide.

What is the SMILES notation for 6-N,6-N,9-N,9-N,36-N,36-N,39-N,39-N-octabutyl-61,65,69,73-tetrahexyl-19,26,49,56-tetraoxo-2,13,17,28,32,43,47,58-octaoxa-4,11,34,41-tetrazaheptadecacyclo[57.15.1.160,74.03,12.05,10.014,72.016,70.018,27.020,25.029,68.031,66.033,42.035,40.044,64.046,62.048,57.050,55]hexaheptaconta-1(74),3,5,7,9,11,14(72),15,18(27),20,22,24,29,31(66),33,35,37,39,41,44(64),45,48(57),50,52,54,59(75),60(76),62,67,70-triacontaene-6,9,36,39-tetracarboxamide?

The canonical SMILES for 6-N,6-N,9-N,9-N,36-N,36-N,39-N,39-N-octabutyl-61,65,69,73-tetrahexyl-19,26,49,56-tetraoxo-2,13,17,28,32,43,47,58-octaoxa-4,11,34,41-tetrazaheptadecacyclo[57.15.1.160,74.03,12.05,10.014,72.016,70.018,27.020,25.029,68.031,66.033,42.035,40.044,64.046,62.048,57.050,55]hexaheptaconta-1(74),3,5,7,9,11,14(72),15,18(27),20,22,24,29,31(66),33,35,37,39,41,44(64),45,48(57),50,52,54,59(75),60(76),62,67,70-triacontaene-6,9,36,39-tetracarboxamide is CCCCCCC1c2cc3c4cc2OC2=C(Oc5cc6c(cc51)C(CCCCCC)c1cc5c(cc1Oc1nc7c(C(=O)N(CCCC)CCCC)ccc(C(=O)N(CCCC)CCCC)c7nc1O6)OC1=C(Oc6cc(c(cc6C5CCCCCC)C3CCCCCC)Oc3nc5c(C(=O)N(CCCC)CCCC)ccc(C(=O)N(CCCC)CCCC)c5nc3O4)C(=O)c3ccccc3C1=O)C(=O)c1ccccc1C2=O.

What is the InChIKey of 6-N,6-N,9-N,9-N,36-N,36-N,39-N,39-N-octabutyl-61,65,69,73-tetrahexyl-19,26,49,56-tetraoxo-2,13,17,28,32,43,47,58-octaoxa-4,11,34,41-tetrazaheptadecacyclo[57.15.1.160,74.03,12.05,10.014,72.016,70.018,27.020,25.029,68.031,66.033,42.035,40.044,64.046,62.048,57.050,55]hexaheptaconta-1(74),3,5,7,9,11,14(72),15,18(27),20,22,24,29,31(66),33,35,37,39,41,44(64),45,48(57),50,52,54,59(75),60(76),62,67,70-triacontaene-6,9,36,39-tetracarboxamide?

The InChIKey is FSFATEMIQCPPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C124H148N8O16/c1-13-25-37-41-49-77-89-69-93-79(51-43-39-27-15-3)95-71-91-78(50-42-38-26-14-2)92-72-96-80(52-44-40-28-16-4)94-70-90(77)98-74-102(94)146-118-120(128-108-88(124(140)132(67-35-23-11)68-36-24-12)60-58-86(106(108)126-118)122(138)130(63-31-19-7)64-32-20-8)148-104(96)76-100(92)144-116-112(136)84-56-48-47-55-83(84)111(135)115(116)143-99(91)75-103(95)147-119-117(145-101(93)73-97(89)141-113-109(133)81-53-45-46-54-82(81)110(134)114(113)142-98)125-105-85(121(137)129(61-29-17-5)62-30-18-6)57-59-87(107(105)127-119)123(139)131(65-33-21-9)66-34-22-10/h45-48,53-60,69-80H,13-44,49-52,61-68H2,1-12H3.

What are the key properties of 6-N,6-N,9-N,9-N,36-N,36-N,39-N,39-N-octabutyl-61,65,69,73-tetrahexyl-19,26,49,56-tetraoxo-2,13,17,28,32,43,47,58-octaoxa-4,11,34,41-tetrazaheptadecacyclo[57.15.1.160,74.03,12.05,10.014,72.016,70.018,27.020,25.029,68.031,66.033,42.035,40.044,64.046,62.048,57.050,55]hexaheptaconta-1(74),3,5,7,9,11,14(72),15,18(27),20,22,24,29,31(66),33,35,37,39,41,44(64),45,48(57),50,52,54,59(75),60(76),62,67,70-triacontaene-6,9,36,39-tetracarboxamide?

6-N,6-N,9-N,9-N,36-N,36-N,39-N,39-N-octabutyl-61,65,69,73-tetrahexyl-19,26,49,56-tetraoxo-2,13,17,28,32,43,47,58-octaoxa-4,11,34,41-tetrazaheptadecacyclo[57.15.1.160,74.03,12.05,10.014,72.016,70.018,27.020,25.029,68.031,66.033,42.035,40.044,64.046,62.048,57.050,55]hexaheptaconta-1(74),3,5,7,9,11,14(72),15,18(27),20,22,24,29,31(66),33,35,37,39,41,44(64),45,48(57),50,52,54,59(75),60(76),62,67,70-triacontaene-6,9,36,39-tetracarboxamide has a molecular weight of 2006.59 g/mol, XLogP of 30.39, 48 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N,6-N,9-N,9-N,36-N,36-N,39-N,39-N-octabutyl-61,65,69,73-tetrahexyl-19,26,49,56-tetraoxo-2,13,17,28,32,43,47,58-octaoxa-4,11,34,41-tetrazaheptadecacyclo[57.15.1.160,74.03,12.05,10.014,72.016,70.018,27.020,25.029,68.031,66.033,42.035,40.044,64.046,62.048,57.050,55]hexaheptaconta-1(74),3,5,7,9,11,14(72),15,18(27),20,22,24,29,31(66),33,35,37,39,41,44(64),45,48(57),50,52,54,59(75),60(76),62,67,70-triacontaene-6,9,36,39-tetracarboxamide is sourced from PubChem (CID 102344629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).