8,9,21,22,34,35,47,48-octabutoxy-53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4(13),5,7,9,11,14,16(55),17(26),18,20,22,24,27,29,31,33,35,37,39,41,43(52),44,46,48,50-heptacosaene

C84H94N4O8 — CID 136851512

IUPAC8,9,21,22,34,35,47,48-octabutoxy-53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4(13),5,7,9,11,14,16(55),17(26),18,20,22,24,27,29,31,33,35,37,39,41,43(52),44,46,48,50-heptacosaene
SMILESCCCCOc1cc2cc3c(cc2cc1OCCCC)-c1cc2[nH]c(cc4nc(cc5[nH]c(cc-3n1)c1cc3cc(OCCCC)c(OCCCC)cc3cc51)-c1cc3cc(OCCCC)c(OCCCC)cc3cc1-4)c1cc3cc(OCCCC)c(OCCCC)cc3cc21
InChIInChI=1S/C84H94N4O8/c1-9-17-25-89-77-41-53-33-61-62(34-54(53)42-78(77)90-26-18-10-2)70-50-72-65-37-57-45-81(93-29-21-13-5)82(94-30-22-14-6)46-58(57)38-66(65)74(87-72)52-76-68-40-60-48-84(96-32-24-16-8)83(95-31-23-15-7)47-59(60)39-67(68)75(88-76)51-73-64-36-56-44-80(92-28-20-12-4)79(91-27-19-11-3)43-55(56)35-63(64)71(86-73)49-69(61)85-70/h33-52,85,88H,9-32H2,1-8H3/b69-49-,70-50-,71-49-,72-50+,73-51-,74-52+,75-51+,76-52+
InChIKeyGNTDKKVHIKFLIB-VGEVWGSESA-N
MW1287.70 g/mol
LogP23.33
Rot. Bonds32

About 8,9,21,22,34,35,47,48-octabutoxy-53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4(13),5,7,9,11,14,16(55),17(26),18,20,22,24,27,29,31,33,35,37,39,41,43(52),44,46,48,50-heptacosaene

8,9,21,22,34,35,47,48-octabutoxy-53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4(13),5,7,9,11,14,16(55),17(26),18,20,22,24,27,29,31,33,35,37,39,41,43(52),44,46,48,50-heptacosaene (PubChem CID 136851512) has the molecular formula C84H94N4O8 and a molecular weight of 1287.70 g/mol. Its IUPAC name is 8,9,21,22,34,35,47,48-octabutoxy-53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4(13),5,7,9,11,14,16(55),17(26),18,20,22,24,27,29,31,33,35,37,39,41,43(52),44,46,48,50-heptacosaene.

Molecular Properties

Compound Name8,9,21,22,34,35,47,48-octabutoxy-53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4(13),5,7,9,11,14,16(55),17(26),18,20,22,24,27,29,31,33,35,37,39,41,43(52),44,46,48,50-heptacosaene
PubChem CID136851512
Molecular FormulaC84H94N4O8
Molecular Weight1287.70 g/mol
Exact Mass1286.71
IUPAC Name8,9,21,22,34,35,47,48-octabutoxy-53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4(13),5,7,9,11,14,16(55),17(26),18,20,22,24,27,29,31,33,35,37,39,41,43(52),44,46,48,50-heptacosaene
SMILESCCCCOc1cc2cc3c(cc2cc1OCCCC)-c1cc2[nH]c(cc4nc(cc5[nH]c(cc-3n1)c1cc3cc(OCCCC)c(OCCCC)cc3cc51)-c1cc3cc(OCCCC)c(OCCCC)cc3cc1-4)c1cc3cc(OCCCC)c(OCCCC)cc3cc21
InChIInChI=1S/C84H94N4O8/c1-9-17-25-89-77-41-53-33-61-62(34-54(53)42-78(77)90-26-18-10-2)70-50-72-65-37-57-45-81(93-29-21-13-5)82(94-30-22-14-6)46-58(57)38-66(65)74(87-72)52-76-68-40-60-48-84(96-32-24-16-8)83(95-31-23-15-7)47-59(60)39-67(68)75(88-76)51-73-64-36-56-44-80(92-28-20-12-4)79(91-27-19-11-3)43-55(56)35-63(64)71(86-73)49-69(61)85-70/h33-52,85,88H,9-32H2,1-8H3/b69-49-,70-50-,71-49-,72-50+,73-51-,74-52+,75-51+,76-52+
InChIKeyGNTDKKVHIKFLIB-VGEVWGSESA-N
XLogP23.33
TPSA131.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds32
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001287.70
LogP ≤ 523.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 8,9,21,22,34,35,47,48-octabutoxy-53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4(13),5,7,9,11,14,16(55),17(26),18,20,22,24,27,29,31,33,35,37,39,41,43(52),44,46,48,50-heptacosaene with MolForge

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6,7,16,17,26,27-hexabutoxy-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene
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Frequently Asked Questions

What is the IUPAC name of 8,9,21,22,34,35,47,48-octabutoxy-53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4(13),5,7,9,11,14,16(55),17(26),18,20,22,24,27,29,31,33,35,37,39,41,43(52),44,46,48,50-heptacosaene?
The IUPAC name of 8,9,21,22,34,35,47,48-octabutoxy-53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4(13),5,7,9,11,14,16(55),17(26),18,20,22,24,27,29,31,33,35,37,39,41,43(52),44,46,48,50-heptacosaene (CID 136851512) is 8,9,21,22,34,35,47,48-octabutoxy-53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4(13),5,7,9,11,14,16(55),17(26),18,20,22,24,27,29,31,33,35,37,39,41,43(52),44,46,48,50-heptacosaene.
What is the SMILES notation for 8,9,21,22,34,35,47,48-octabutoxy-53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4(13),5,7,9,11,14,16(55),17(26),18,20,22,24,27,29,31,33,35,37,39,41,43(52),44,46,48,50-heptacosaene?
The canonical SMILES for 8,9,21,22,34,35,47,48-octabutoxy-53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4(13),5,7,9,11,14,16(55),17(26),18,20,22,24,27,29,31,33,35,37,39,41,43(52),44,46,48,50-heptacosaene is CCCCOc1cc2cc3c(cc2cc1OCCCC)-c1cc2[nH]c(cc4nc(cc5[nH]c(cc-3n1)c1cc3cc(OCCCC)c(OCCCC)cc3cc51)-c1cc3cc(OCCCC)c(OCCCC)cc3cc1-4)c1cc3cc(OCCCC)c(OCCCC)cc3cc21.
What is the InChIKey of 8,9,21,22,34,35,47,48-octabutoxy-53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4(13),5,7,9,11,14,16(55),17(26),18,20,22,24,27,29,31,33,35,37,39,41,43(52),44,46,48,50-heptacosaene?
The InChIKey is GNTDKKVHIKFLIB-VGEVWGSESA-N. The full InChI is InChI=1S/C84H94N4O8/c1-9-17-25-89-77-41-53-33-61-62(34-54(53)42-78(77)90-26-18-10-2)70-50-72-65-37-57-45-81(93-29-21-13-5)82(94-30-22-14-6)46-58(57)38-66(65)74(87-72)52-76-68-40-60-48-84(96-32-24-16-8)83(95-31-23-15-7)47-59(60)39-67(68)75(88-76)51-73-64-36-56-44-80(92-28-20-12-4)79(91-27-19-11-3)43-55(56)35-63(64)71(86-73)49-69(61)85-70/h33-52,85,88H,9-32H2,1-8H3/b69-49-,70-50-,71-49-,72-50+,73-51-,74-52+,75-51+,76-52+.
What are the key properties of 8,9,21,22,34,35,47,48-octabutoxy-53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4(13),5,7,9,11,14,16(55),17(26),18,20,22,24,27,29,31,33,35,37,39,41,43(52),44,46,48,50-heptacosaene?
8,9,21,22,34,35,47,48-octabutoxy-53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4(13),5,7,9,11,14,16(55),17(26),18,20,22,24,27,29,31,33,35,37,39,41,43(52),44,46,48,50-heptacosaene has a molecular weight of 1287.70 g/mol, XLogP of 23.33, 32 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9,21,22,34,35,47,48-octabutoxy-53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4(13),5,7,9,11,14,16(55),17(26),18,20,22,24,27,29,31,33,35,37,39,41,43(52),44,46,48,50-heptacosaene is sourced from PubChem (CID 136851512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).