40,46,49,55-tetraethyl-41,45,50,54-tetramethyl-8,11,14,25,28,31-hexaoxa-57,58,59,60-tetrazadecacyclo[36.9.9.139,42.144,47.148,51.153,56.02,7.015,20.019,24.032,37]hexaconta-1(47),2,4,6,15,17,19,21,23,32,34,36,38(56),39,41,43,45,48(58),49,51,53(57),54-docosaene

C62H66N4O6 — CID 11982674

About 40,46,49,55-tetraethyl-41,45,50,54-tetramethyl-8,11,14,25,28,31-hexaoxa-57,58,59,60-tetrazadecacyclo[36.9.9.139,42.144,47.148,51.153,56.02,7.015,20.019,24.032,37]hexaconta-1(47),2,4,6,15,17,19,21,23,32,34,36,38(56),39,41,43,45,48(58),49,51,53(57),54-docosaene

40,46,49,55-tetraethyl-41,45,50,54-tetramethyl-8,11,14,25,28,31-hexaoxa-57,58,59,60-tetrazadecacyclo[36.9.9.139,42.144,47.148,51.153,56.02,7.015,20.019,24.032,37]hexaconta-1(47),2,4,6,15,17,19,21,23,32,34,36,38(56),39,41,43,45,48(58),49,51,53(57),54-docosaene (PubChem CID 11982674) has the molecular formula C62H66N4O6 and a molecular weight of 963.23 g/mol. Its IUPAC name is 40,46,49,55-tetraethyl-41,45,50,54-tetramethyl-8,11,14,25,28,31-hexaoxa-57,58,59,60-tetrazadecacyclo[36.9.9.139,42.144,47.148,51.153,56.02,7.015,20.019,24.032,37]hexaconta-1(47),2,4,6,15,17,19,21,23,32,34,36,38(56),39,41,43,45,48(58),49,51,53(57),54-docosaene.

Molecular Properties

• Compound Name: 40,46,49,55-tetraethyl-41,45,50,54-tetramethyl-8,11,14,25,28,31-hexaoxa-57,58,59,60-tetrazadecacyclo[36.9.9.139,42.144,47.148,51.153,56.02,7.015,20.019,24.032,37]hexaconta-1(47),2,4,6,15,17,19,21,23,32,34,36,38(56),39,41,43,45,48(58),49,51,53(57),54-docosaene
• PubChem CID: 11982674
• Molecular Formula: C62H66N4O6
• Molecular Weight: 963.23 g/mol
• Exact Mass: 962.50
• IUPAC Name: 40,46,49,55-tetraethyl-41,45,50,54-tetramethyl-8,11,14,25,28,31-hexaoxa-57,58,59,60-tetrazadecacyclo[36.9.9.139,42.144,47.148,51.153,56.02,7.015,20.019,24.032,37]hexaconta-1(47),2,4,6,15,17,19,21,23,32,34,36,38(56),39,41,43,45,48(58),49,51,53(57),54-docosaene
• SMILES: CCC1=C(C)c2cc3nc(c4c5[nH]c(cc6[nH]c(c(CC)c6C)c(c1n2)-c1ccccc1OCCOCCOc1cccc2c(cccc12)OCCOCCOc1ccccc1-4)c(C)c5CC)C(CC)=C3C
• InChI: InChI=1S/C62H66N4O6/c1-9-41-37(5)49-35-50-39(7)43(11-3)61(65-50)58-48-20-14-16-24-56(48)72-34-30-68-28-32-70-54-26-18-21-45-46(54)22-17-25-53(45)69-31-27-67-29-33-71-55-23-15-13-19-47(55)57(59(41)63-49)60-42(10-2)38(6)51(64-60)36-52-40(8)44(12-4)62(58)66-52/h13-26,35-36,63,65H,9-12,27-34H2,1-8H3/b49-35-,50-35-,51-36+,52-36+,59-57-,60-57+,61-58-,62-58+
• InChIKey: RBGAJTMPAMJLNH-IFGUDLSRSA-N
• XLogP: 14.49
• TPSA: 112.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.23
LogP ≤ 5	14.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 40,46,49,55-tetraethyl-41,45,50,54-tetramethyl-8,11,14,25,28,31-hexaoxa-57,58,59,60-tetrazadecacyclo[36.9.9.139,42.144,47.148,51.153,56.02,7.015,20.019,24.032,37]hexaconta-1(47),2,4,6,15,17,19,21,23,32,34,36,38(56),39,41,43,45,48(58),49,51,53(57),54-docosaene?

The IUPAC name of 40,46,49,55-tetraethyl-41,45,50,54-tetramethyl-8,11,14,25,28,31-hexaoxa-57,58,59,60-tetrazadecacyclo[36.9.9.139,42.144,47.148,51.153,56.02,7.015,20.019,24.032,37]hexaconta-1(47),2,4,6,15,17,19,21,23,32,34,36,38(56),39,41,43,45,48(58),49,51,53(57),54-docosaene (CID 11982674) is 40,46,49,55-tetraethyl-41,45,50,54-tetramethyl-8,11,14,25,28,31-hexaoxa-57,58,59,60-tetrazadecacyclo[36.9.9.139,42.144,47.148,51.153,56.02,7.015,20.019,24.032,37]hexaconta-1(47),2,4,6,15,17,19,21,23,32,34,36,38(56),39,41,43,45,48(58),49,51,53(57),54-docosaene.

What is the SMILES notation for 40,46,49,55-tetraethyl-41,45,50,54-tetramethyl-8,11,14,25,28,31-hexaoxa-57,58,59,60-tetrazadecacyclo[36.9.9.139,42.144,47.148,51.153,56.02,7.015,20.019,24.032,37]hexaconta-1(47),2,4,6,15,17,19,21,23,32,34,36,38(56),39,41,43,45,48(58),49,51,53(57),54-docosaene?

The canonical SMILES for 40,46,49,55-tetraethyl-41,45,50,54-tetramethyl-8,11,14,25,28,31-hexaoxa-57,58,59,60-tetrazadecacyclo[36.9.9.139,42.144,47.148,51.153,56.02,7.015,20.019,24.032,37]hexaconta-1(47),2,4,6,15,17,19,21,23,32,34,36,38(56),39,41,43,45,48(58),49,51,53(57),54-docosaene is CCC1=C(C)c2cc3nc(c4c5[nH]c(cc6[nH]c(c(CC)c6C)c(c1n2)-c1ccccc1OCCOCCOc1cccc2c(cccc12)OCCOCCOc1ccccc1-4)c(C)c5CC)C(CC)=C3C.

What is the InChIKey of 40,46,49,55-tetraethyl-41,45,50,54-tetramethyl-8,11,14,25,28,31-hexaoxa-57,58,59,60-tetrazadecacyclo[36.9.9.139,42.144,47.148,51.153,56.02,7.015,20.019,24.032,37]hexaconta-1(47),2,4,6,15,17,19,21,23,32,34,36,38(56),39,41,43,45,48(58),49,51,53(57),54-docosaene?

The InChIKey is RBGAJTMPAMJLNH-IFGUDLSRSA-N. The full InChI is InChI=1S/C62H66N4O6/c1-9-41-37(5)49-35-50-39(7)43(11-3)61(65-50)58-48-20-14-16-24-56(48)72-34-30-68-28-32-70-54-26-18-21-45-46(54)22-17-25-53(45)69-31-27-67-29-33-71-55-23-15-13-19-47(55)57(59(41)63-49)60-42(10-2)38(6)51(64-60)36-52-40(8)44(12-4)62(58)66-52/h13-26,35-36,63,65H,9-12,27-34H2,1-8H3/b49-35-,50-35-,51-36+,52-36+,59-57-,60-57+,61-58-,62-58+.

What are the key properties of 40,46,49,55-tetraethyl-41,45,50,54-tetramethyl-8,11,14,25,28,31-hexaoxa-57,58,59,60-tetrazadecacyclo[36.9.9.139,42.144,47.148,51.153,56.02,7.015,20.019,24.032,37]hexaconta-1(47),2,4,6,15,17,19,21,23,32,34,36,38(56),39,41,43,45,48(58),49,51,53(57),54-docosaene?

40,46,49,55-tetraethyl-41,45,50,54-tetramethyl-8,11,14,25,28,31-hexaoxa-57,58,59,60-tetrazadecacyclo[36.9.9.139,42.144,47.148,51.153,56.02,7.015,20.019,24.032,37]hexaconta-1(47),2,4,6,15,17,19,21,23,32,34,36,38(56),39,41,43,45,48(58),49,51,53(57),54-docosaene has a molecular weight of 963.23 g/mol, XLogP of 14.49, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 40,46,49,55-tetraethyl-41,45,50,54-tetramethyl-8,11,14,25,28,31-hexaoxa-57,58,59,60-tetrazadecacyclo[36.9.9.139,42.144,47.148,51.153,56.02,7.015,20.019,24.032,37]hexaconta-1(47),2,4,6,15,17,19,21,23,32,34,36,38(56),39,41,43,45,48(58),49,51,53(57),54-docosaene is sourced from PubChem (CID 11982674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).