8,9,21,22,34,35,47,48-octamethylidene-54,56,58,60-tetraoxa-2,15,28,41,53,55,57,59-octazaheptadecacyclo[40.10.1.13,14.17,10.116,27.120,23.129,40.133,36.146,49.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexaconta-1,3,5,11,13,15,17,19(24),25,27(57),28,30,32(37),38,40,42(53),43,45(50),51-nonadecaene

C56H34N8O4 — CID 137286365

About 8,9,21,22,34,35,47,48-octamethylidene-54,56,58,60-tetraoxa-2,15,28,41,53,55,57,59-octazaheptadecacyclo[40.10.1.13,14.17,10.116,27.120,23.129,40.133,36.146,49.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexaconta-1,3,5,11,13,15,17,19(24),25,27(57),28,30,32(37),38,40,42(53),43,45(50),51-nonadecaene

8,9,21,22,34,35,47,48-octamethylidene-54,56,58,60-tetraoxa-2,15,28,41,53,55,57,59-octazaheptadecacyclo[40.10.1.13,14.17,10.116,27.120,23.129,40.133,36.146,49.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexaconta-1,3,5,11,13,15,17,19(24),25,27(57),28,30,32(37),38,40,42(53),43,45(50),51-nonadecaene (PubChem CID 137286365) has the molecular formula C56H34N8O4 and a molecular weight of 882.94 g/mol. Its IUPAC name is 8,9,21,22,34,35,47,48-octamethylidene-54,56,58,60-tetraoxa-2,15,28,41,53,55,57,59-octazaheptadecacyclo[40.10.1.13,14.17,10.116,27.120,23.129,40.133,36.146,49.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexaconta-1,3,5,11,13,15,17,19(24),25,27(57),28,30,32(37),38,40,42(53),43,45(50),51-nonadecaene.

Molecular Properties

• Compound Name: 8,9,21,22,34,35,47,48-octamethylidene-54,56,58,60-tetraoxa-2,15,28,41,53,55,57,59-octazaheptadecacyclo[40.10.1.13,14.17,10.116,27.120,23.129,40.133,36.146,49.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexaconta-1,3,5,11,13,15,17,19(24),25,27(57),28,30,32(37),38,40,42(53),43,45(50),51-nonadecaene
• PubChem CID: 137286365
• Molecular Formula: C56H34N8O4
• Molecular Weight: 882.94 g/mol
• Exact Mass: 882.27
• IUPAC Name: 8,9,21,22,34,35,47,48-octamethylidene-54,56,58,60-tetraoxa-2,15,28,41,53,55,57,59-octazaheptadecacyclo[40.10.1.13,14.17,10.116,27.120,23.129,40.133,36.146,49.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexaconta-1,3,5,11,13,15,17,19(24),25,27(57),28,30,32(37),38,40,42(53),43,45(50),51-nonadecaene
• SMILES: C=C1C(=C)C2OC1c1cc3c(cc12)-c1nc-3nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc5c(cc41)C1OC5C(=C)C1=C)-c1cc4c(cc1-3)C1OC4C(=C)C1=C)c1cc3c(cc21)C1OC3C(=C)C1=C
• InChI: InChI=1S/C56H34N8O4/c1-17-18(2)42-26-10-34-33(9-25(26)41(17)65-42)49-57-50(34)62-52-37-13-29-30(46-22(6)21(5)45(29)67-46)14-38(37)54(59-52)64-56-40-16-32-31(47-23(7)24(8)48(32)68-47)15-39(40)55(60-56)63-53-36-12-28-27(11-35(36)51(58-53)61-49)43-19(3)20(4)44(28)66-43/h9-16,41-48H,1-8H2,(H2,57,58,59,60,61,62,63,64)
• InChIKey: GTEBZETUZZYASX-UHFFFAOYSA-N
• XLogP: 11.82
• TPSA: 145.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.94
LogP ≤ 5	11.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 8,9,21,22,34,35,47,48-octamethylidene-54,56,58,60-tetraoxa-2,15,28,41,53,55,57,59-octazaheptadecacyclo[40.10.1.13,14.17,10.116,27.120,23.129,40.133,36.146,49.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexaconta-1,3,5,11,13,15,17,19(24),25,27(57),28,30,32(37),38,40,42(53),43,45(50),51-nonadecaene?

The IUPAC name of 8,9,21,22,34,35,47,48-octamethylidene-54,56,58,60-tetraoxa-2,15,28,41,53,55,57,59-octazaheptadecacyclo[40.10.1.13,14.17,10.116,27.120,23.129,40.133,36.146,49.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexaconta-1,3,5,11,13,15,17,19(24),25,27(57),28,30,32(37),38,40,42(53),43,45(50),51-nonadecaene (CID 137286365) is 8,9,21,22,34,35,47,48-octamethylidene-54,56,58,60-tetraoxa-2,15,28,41,53,55,57,59-octazaheptadecacyclo[40.10.1.13,14.17,10.116,27.120,23.129,40.133,36.146,49.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexaconta-1,3,5,11,13,15,17,19(24),25,27(57),28,30,32(37),38,40,42(53),43,45(50),51-nonadecaene.

What is the SMILES notation for 8,9,21,22,34,35,47,48-octamethylidene-54,56,58,60-tetraoxa-2,15,28,41,53,55,57,59-octazaheptadecacyclo[40.10.1.13,14.17,10.116,27.120,23.129,40.133,36.146,49.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexaconta-1,3,5,11,13,15,17,19(24),25,27(57),28,30,32(37),38,40,42(53),43,45(50),51-nonadecaene?

The canonical SMILES for 8,9,21,22,34,35,47,48-octamethylidene-54,56,58,60-tetraoxa-2,15,28,41,53,55,57,59-octazaheptadecacyclo[40.10.1.13,14.17,10.116,27.120,23.129,40.133,36.146,49.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexaconta-1,3,5,11,13,15,17,19(24),25,27(57),28,30,32(37),38,40,42(53),43,45(50),51-nonadecaene is C=C1C(=C)C2OC1c1cc3c(cc12)-c1nc-3nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc5c(cc41)C1OC5C(=C)C1=C)-c1cc4c(cc1-3)C1OC4C(=C)C1=C)c1cc3c(cc21)C1OC3C(=C)C1=C.

What is the InChIKey of 8,9,21,22,34,35,47,48-octamethylidene-54,56,58,60-tetraoxa-2,15,28,41,53,55,57,59-octazaheptadecacyclo[40.10.1.13,14.17,10.116,27.120,23.129,40.133,36.146,49.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexaconta-1,3,5,11,13,15,17,19(24),25,27(57),28,30,32(37),38,40,42(53),43,45(50),51-nonadecaene?

The InChIKey is GTEBZETUZZYASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N8O4/c1-17-18(2)42-26-10-34-33(9-25(26)41(17)65-42)49-57-50(34)62-52-37-13-29-30(46-22(6)21(5)45(29)67-46)14-38(37)54(59-52)64-56-40-16-32-31(47-23(7)24(8)48(32)68-47)15-39(40)55(60-56)63-53-36-12-28-27(11-35(36)51(58-53)61-49)43-19(3)20(4)44(28)66-43/h9-16,41-48H,1-8H2,(H2,57,58,59,60,61,62,63,64).

What are the key properties of 8,9,21,22,34,35,47,48-octamethylidene-54,56,58,60-tetraoxa-2,15,28,41,53,55,57,59-octazaheptadecacyclo[40.10.1.13,14.17,10.116,27.120,23.129,40.133,36.146,49.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexaconta-1,3,5,11,13,15,17,19(24),25,27(57),28,30,32(37),38,40,42(53),43,45(50),51-nonadecaene?

8,9,21,22,34,35,47,48-octamethylidene-54,56,58,60-tetraoxa-2,15,28,41,53,55,57,59-octazaheptadecacyclo[40.10.1.13,14.17,10.116,27.120,23.129,40.133,36.146,49.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexaconta-1,3,5,11,13,15,17,19(24),25,27(57),28,30,32(37),38,40,42(53),43,45(50),51-nonadecaene has a molecular weight of 882.94 g/mol, XLogP of 11.82, 0 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-octamethylidene-54,56,58,60-tetraoxa-2,15,28,41,53,55,57,59-octazaheptadecacyclo[40.10.1.13,14.17,10.116,27.120,23.129,40.133,36.146,49.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexaconta-1,3,5,11,13,15,17,19(24),25,27(57),28,30,32(37),38,40,42(53),43,45(50),51-nonadecaene is sourced from PubChem (CID 137286365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).