27-N,27-N,30-N,30-N,61-N,61-N,64-N,64-N-octabutyl-8,12,16,20-tetrahexyl-3,40,51,74-tetraoxo-5,23,34,38,53,57,68,72-octaoxa-25,32,59,66-tetrazatricosacyclo[74.6.6.642,49.16,22.17,21.02,75.04,73.09,71.011,69.013,56.015,54.017,37.019,35.024,33.026,31.039,52.041,50.043,48.058,67.060,65.077,82.083,88.089,94]hexanonaconta-2(75),4(73),6(95),7(96),9,11(69),13(56),14,17,19(35),21,24,26,28,30,32,36,39(52),41(50),43,45,47,54,58,60,62,64,66,70,77,79,81,83,85,87,89,91,93-octatriacontaene-27,30,61,64-tetracarboxamide

C144H160N8O16 — CID 102344630

About 27-N,27-N,30-N,30-N,61-N,61-N,64-N,64-N-octabutyl-8,12,16,20-tetrahexyl-3,40,51,74-tetraoxo-5,23,34,38,53,57,68,72-octaoxa-25,32,59,66-tetrazatricosacyclo[74.6.6.642,49.16,22.17,21.02,75.04,73.09,71.011,69.013,56.015,54.017,37.019,35.024,33.026,31.039,52.041,50.043,48.058,67.060,65.077,82.083,88.089,94]hexanonaconta-2(75),4(73),6(95),7(96),9,11(69),13(56),14,17,19(35),21,24,26,28,30,32,36,39(52),41(50),43,45,47,54,58,60,62,64,66,70,77,79,81,83,85,87,89,91,93-octatriacontaene-27,30,61,64-tetracarboxamide

27-N,27-N,30-N,30-N,61-N,61-N,64-N,64-N-octabutyl-8,12,16,20-tetrahexyl-3,40,51,74-tetraoxo-5,23,34,38,53,57,68,72-octaoxa-25,32,59,66-tetrazatricosacyclo[74.6.6.642,49.16,22.17,21.02,75.04,73.09,71.011,69.013,56.015,54.017,37.019,35.024,33.026,31.039,52.041,50.043,48.058,67.060,65.077,82.083,88.089,94]hexanonaconta-2(75),4(73),6(95),7(96),9,11(69),13(56),14,17,19(35),21,24,26,28,30,32,36,39(52),41(50),43,45,47,54,58,60,62,64,66,70,77,79,81,83,85,87,89,91,93-octatriacontaene-27,30,61,64-tetracarboxamide (PubChem CID 102344630) has the molecular formula C144H160N8O16 and a molecular weight of 2258.90 g/mol. Its IUPAC name is 27-N,27-N,30-N,30-N,61-N,61-N,64-N,64-N-octabutyl-8,12,16,20-tetrahexyl-3,40,51,74-tetraoxo-5,23,34,38,53,57,68,72-octaoxa-25,32,59,66-tetrazatricosacyclo[74.6.6.642,49.16,22.17,21.02,75.04,73.09,71.011,69.013,56.015,54.017,37.019,35.024,33.026,31.039,52.041,50.043,48.058,67.060,65.077,82.083,88.089,94]hexanonaconta-2(75),4(73),6(95),7(96),9,11(69),13(56),14,17,19(35),21,24,26,28,30,32,36,39(52),41(50),43,45,47,54,58,60,62,64,66,70,77,79,81,83,85,87,89,91,93-octatriacontaene-27,30,61,64-tetracarboxamide.

Molecular Properties

• Compound Name: 27-N,27-N,30-N,30-N,61-N,61-N,64-N,64-N-octabutyl-8,12,16,20-tetrahexyl-3,40,51,74-tetraoxo-5,23,34,38,53,57,68,72-octaoxa-25,32,59,66-tetrazatricosacyclo[74.6.6.642,49.16,22.17,21.02,75.04,73.09,71.011,69.013,56.015,54.017,37.019,35.024,33.026,31.039,52.041,50.043,48.058,67.060,65.077,82.083,88.089,94]hexanonaconta-2(75),4(73),6(95),7(96),9,11(69),13(56),14,17,19(35),21,24,26,28,30,32,36,39(52),41(50),43,45,47,54,58,60,62,64,66,70,77,79,81,83,85,87,89,91,93-octatriacontaene-27,30,61,64-tetracarboxamide
• PubChem CID: 102344630
• Molecular Formula: C144H160N8O16
• Molecular Weight: 2258.90 g/mol
• Exact Mass: 2257.20
• IUPAC Name: 27-N,27-N,30-N,30-N,61-N,61-N,64-N,64-N-octabutyl-8,12,16,20-tetrahexyl-3,40,51,74-tetraoxo-5,23,34,38,53,57,68,72-octaoxa-25,32,59,66-tetrazatricosacyclo[74.6.6.642,49.16,22.17,21.02,75.04,73.09,71.011,69.013,56.015,54.017,37.019,35.024,33.026,31.039,52.041,50.043,48.058,67.060,65.077,82.083,88.089,94]hexanonaconta-2(75),4(73),6(95),7(96),9,11(69),13(56),14,17,19(35),21,24,26,28,30,32,36,39(52),41(50),43,45,47,54,58,60,62,64,66,70,77,79,81,83,85,87,89,91,93-octatriacontaene-27,30,61,64-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)C3=C(C1=O)C1c4ccccc4C3c3ccccc31)C(=O)C1=C(C2=O)C2c3ccccc3C1c1ccccc12
• InChI: InChI=1S/C144H160N8O16/c1-13-25-37-41-53-85-101-77-105-87(55-43-39-27-15-3)107-79-103-86(54-42-38-26-14-2)104-80-108-88(56-44-40-28-16-4)106-78-102(85)110-82-114(106)166-138-140(148-128-100(144(160)152(75-35-23-11)76-36-24-12)68-66-98(126(128)146-138)142(158)150(71-31-19-7)72-32-20-8)168-116(108)84-112(104)164-136-132(156)124-120-95-63-51-49-61-93(95)119(94-62-50-52-64-96(94)120)123(124)131(155)135(136)163-111(103)83-115(107)167-139-137(145-125-97(141(157)149(69-29-17-5)70-30-18-6)65-67-99(127(125)147-139)143(159)151(73-33-21-9)74-34-22-10)165-113(105)81-109(101)161-133-129(153)121-117-89-57-45-47-59-91(89)118(92-60-48-46-58-90(92)117)122(121)130(154)134(133)162-110/h45-52,57-68,77-88,117-120H,13-44,53-56,69-76H2,1-12H3
• InChIKey: SJNDBGKYDFWAQS-UHFFFAOYSA-N
• XLogP: 33.71
• TPSA: 274.92 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 48
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2258.90
LogP ≤ 5	33.71
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'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 27-N,27-N,30-N,30-N,61-N,61-N,64-N,64-N-octabutyl-8,12,16,20-tetrahexyl-3,40,51,74-tetraoxo-5,23,34,38,53,57,68,72-octaoxa-25,32,59,66-tetrazatricosacyclo[74.6.6.642,49.16,22.17,21.02,75.04,73.09,71.011,69.013,56.015,54.017,37.019,35.024,33.026,31.039,52.041,50.043,48.058,67.060,65.077,82.083,88.089,94]hexanonaconta-2(75),4(73),6(95),7(96),9,11(69),13(56),14,17,19(35),21,24,26,28,30,32,36,39(52),41(50),43,45,47,54,58,60,62,64,66,70,77,79,81,83,85,87,89,91,93-octatriacontaene-27,30,61,64-tetracarboxamide?

The IUPAC name of 27-N,27-N,30-N,30-N,61-N,61-N,64-N,64-N-octabutyl-8,12,16,20-tetrahexyl-3,40,51,74-tetraoxo-5,23,34,38,53,57,68,72-octaoxa-25,32,59,66-tetrazatricosacyclo[74.6.6.642,49.16,22.17,21.02,75.04,73.09,71.011,69.013,56.015,54.017,37.019,35.024,33.026,31.039,52.041,50.043,48.058,67.060,65.077,82.083,88.089,94]hexanonaconta-2(75),4(73),6(95),7(96),9,11(69),13(56),14,17,19(35),21,24,26,28,30,32,36,39(52),41(50),43,45,47,54,58,60,62,64,66,70,77,79,81,83,85,87,89,91,93-octatriacontaene-27,30,61,64-tetracarboxamide (CID 102344630) is 27-N,27-N,30-N,30-N,61-N,61-N,64-N,64-N-octabutyl-8,12,16,20-tetrahexyl-3,40,51,74-tetraoxo-5,23,34,38,53,57,68,72-octaoxa-25,32,59,66-tetrazatricosacyclo[74.6.6.642,49.16,22.17,21.02,75.04,73.09,71.011,69.013,56.015,54.017,37.019,35.024,33.026,31.039,52.041,50.043,48.058,67.060,65.077,82.083,88.089,94]hexanonaconta-2(75),4(73),6(95),7(96),9,11(69),13(56),14,17,19(35),21,24,26,28,30,32,36,39(52),41(50),43,45,47,54,58,60,62,64,66,70,77,79,81,83,85,87,89,91,93-octatriacontaene-27,30,61,64-tetracarboxamide.

What is the SMILES notation for 27-N,27-N,30-N,30-N,61-N,61-N,64-N,64-N-octabutyl-8,12,16,20-tetrahexyl-3,40,51,74-tetraoxo-5,23,34,38,53,57,68,72-octaoxa-25,32,59,66-tetrazatricosacyclo[74.6.6.642,49.16,22.17,21.02,75.04,73.09,71.011,69.013,56.015,54.017,37.019,35.024,33.026,31.039,52.041,50.043,48.058,67.060,65.077,82.083,88.089,94]hexanonaconta-2(75),4(73),6(95),7(96),9,11(69),13(56),14,17,19(35),21,24,26,28,30,32,36,39(52),41(50),43,45,47,54,58,60,62,64,66,70,77,79,81,83,85,87,89,91,93-octatriacontaene-27,30,61,64-tetracarboxamide?

The canonical SMILES for 27-N,27-N,30-N,30-N,61-N,61-N,64-N,64-N-octabutyl-8,12,16,20-tetrahexyl-3,40,51,74-tetraoxo-5,23,34,38,53,57,68,72-octaoxa-25,32,59,66-tetrazatricosacyclo[74.6.6.642,49.16,22.17,21.02,75.04,73.09,71.011,69.013,56.015,54.017,37.019,35.024,33.026,31.039,52.041,50.043,48.058,67.060,65.077,82.083,88.089,94]hexanonaconta-2(75),4(73),6(95),7(96),9,11(69),13(56),14,17,19(35),21,24,26,28,30,32,36,39(52),41(50),43,45,47,54,58,60,62,64,66,70,77,79,81,83,85,87,89,91,93-octatriacontaene-27,30,61,64-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)C3=C(C1=O)C1c4ccccc4C3c3ccccc31)C(=O)C1=C(C2=O)C2c3ccccc3C1c1ccccc12.

What is the InChIKey of 27-N,27-N,30-N,30-N,61-N,61-N,64-N,64-N-octabutyl-8,12,16,20-tetrahexyl-3,40,51,74-tetraoxo-5,23,34,38,53,57,68,72-octaoxa-25,32,59,66-tetrazatricosacyclo[74.6.6.642,49.16,22.17,21.02,75.04,73.09,71.011,69.013,56.015,54.017,37.019,35.024,33.026,31.039,52.041,50.043,48.058,67.060,65.077,82.083,88.089,94]hexanonaconta-2(75),4(73),6(95),7(96),9,11(69),13(56),14,17,19(35),21,24,26,28,30,32,36,39(52),41(50),43,45,47,54,58,60,62,64,66,70,77,79,81,83,85,87,89,91,93-octatriacontaene-27,30,61,64-tetracarboxamide?

The InChIKey is SJNDBGKYDFWAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C144H160N8O16/c1-13-25-37-41-53-85-101-77-105-87(55-43-39-27-15-3)107-79-103-86(54-42-38-26-14-2)104-80-108-88(56-44-40-28-16-4)106-78-102(85)110-82-114(106)166-138-140(148-128-100(144(160)152(75-35-23-11)76-36-24-12)68-66-98(126(128)146-138)142(158)150(71-31-19-7)72-32-20-8)168-116(108)84-112(104)164-136-132(156)124-120-95-63-51-49-61-93(95)119(94-62-50-52-64-96(94)120)123(124)131(155)135(136)163-111(103)83-115(107)167-139-137(145-125-97(141(157)149(69-29-17-5)70-30-18-6)65-67-99(127(125)147-139)143(159)151(73-33-21-9)74-34-22-10)165-113(105)81-109(101)161-133-129(153)121-117-89-57-45-47-59-91(89)118(92-60-48-46-58-90(92)117)122(121)130(154)134(133)162-110/h45-52,57-68,77-88,117-120H,13-44,53-56,69-76H2,1-12H3.

What are the key properties of 27-N,27-N,30-N,30-N,61-N,61-N,64-N,64-N-octabutyl-8,12,16,20-tetrahexyl-3,40,51,74-tetraoxo-5,23,34,38,53,57,68,72-octaoxa-25,32,59,66-tetrazatricosacyclo[74.6.6.642,49.16,22.17,21.02,75.04,73.09,71.011,69.013,56.015,54.017,37.019,35.024,33.026,31.039,52.041,50.043,48.058,67.060,65.077,82.083,88.089,94]hexanonaconta-2(75),4(73),6(95),7(96),9,11(69),13(56),14,17,19(35),21,24,26,28,30,32,36,39(52),41(50),43,45,47,54,58,60,62,64,66,70,77,79,81,83,85,87,89,91,93-octatriacontaene-27,30,61,64-tetracarboxamide?

27-N,27-N,30-N,30-N,61-N,61-N,64-N,64-N-octabutyl-8,12,16,20-tetrahexyl-3,40,51,74-tetraoxo-5,23,34,38,53,57,68,72-octaoxa-25,32,59,66-tetrazatricosacyclo[74.6.6.642,49.16,22.17,21.02,75.04,73.09,71.011,69.013,56.015,54.017,37.019,35.024,33.026,31.039,52.041,50.043,48.058,67.060,65.077,82.083,88.089,94]hexanonaconta-2(75),4(73),6(95),7(96),9,11(69),13(56),14,17,19(35),21,24,26,28,30,32,36,39(52),41(50),43,45,47,54,58,60,62,64,66,70,77,79,81,83,85,87,89,91,93-octatriacontaene-27,30,61,64-tetracarboxamide has a molecular weight of 2258.90 g/mol, XLogP of 33.71, 48 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 27-N,27-N,30-N,30-N,61-N,61-N,64-N,64-N-octabutyl-8,12,16,20-tetrahexyl-3,40,51,74-tetraoxo-5,23,34,38,53,57,68,72-octaoxa-25,32,59,66-tetrazatricosacyclo[74.6.6.642,49.16,22.17,21.02,75.04,73.09,71.011,69.013,56.015,54.017,37.019,35.024,33.026,31.039,52.041,50.043,48.058,67.060,65.077,82.083,88.089,94]hexanonaconta-2(75),4(73),6(95),7(96),9,11(69),13(56),14,17,19(35),21,24,26,28,30,32,36,39(52),41(50),43,45,47,54,58,60,62,64,66,70,77,79,81,83,85,87,89,91,93-octatriacontaene-27,30,61,64-tetracarboxamide is sourced from PubChem (CID 102344630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).