47,51,56,60-tetraethyl-46,52,55,61-tetramethyl-8,11,14,17,20,25,28,31,34,37-decaoxa-63,64,65,66-tetrazanonacyclo[42.9.9.221,24.145,48.150,53.154,57.159,62.02,7.038,43]octahexaconta-1(54),2,4,6,21(68),22,24(67),38,40,42,44(62),45(66),46,48,50,52,55,57,59(63),60-icosaene

C66H80N4O10 — CID 11205561

About 47,51,56,60-tetraethyl-46,52,55,61-tetramethyl-8,11,14,17,20,25,28,31,34,37-decaoxa-63,64,65,66-tetrazanonacyclo[42.9.9.221,24.145,48.150,53.154,57.159,62.02,7.038,43]octahexaconta-1(54),2,4,6,21(68),22,24(67),38,40,42,44(62),45(66),46,48,50,52,55,57,59(63),60-icosaene

47,51,56,60-tetraethyl-46,52,55,61-tetramethyl-8,11,14,17,20,25,28,31,34,37-decaoxa-63,64,65,66-tetrazanonacyclo[42.9.9.221,24.145,48.150,53.154,57.159,62.02,7.038,43]octahexaconta-1(54),2,4,6,21(68),22,24(67),38,40,42,44(62),45(66),46,48,50,52,55,57,59(63),60-icosaene (PubChem CID 11205561) has the molecular formula C66H80N4O10 and a molecular weight of 1089.38 g/mol. Its IUPAC name is 47,51,56,60-tetraethyl-46,52,55,61-tetramethyl-8,11,14,17,20,25,28,31,34,37-decaoxa-63,64,65,66-tetrazanonacyclo[42.9.9.221,24.145,48.150,53.154,57.159,62.02,7.038,43]octahexaconta-1(54),2,4,6,21(68),22,24(67),38,40,42,44(62),45(66),46,48,50,52,55,57,59(63),60-icosaene.

Molecular Properties

• Compound Name: 47,51,56,60-tetraethyl-46,52,55,61-tetramethyl-8,11,14,17,20,25,28,31,34,37-decaoxa-63,64,65,66-tetrazanonacyclo[42.9.9.221,24.145,48.150,53.154,57.159,62.02,7.038,43]octahexaconta-1(54),2,4,6,21(68),22,24(67),38,40,42,44(62),45(66),46,48,50,52,55,57,59(63),60-icosaene
• PubChem CID: 11205561
• Molecular Formula: C66H80N4O10
• Molecular Weight: 1089.38 g/mol
• Exact Mass: 1088.59
• IUPAC Name: 47,51,56,60-tetraethyl-46,52,55,61-tetramethyl-8,11,14,17,20,25,28,31,34,37-decaoxa-63,64,65,66-tetrazanonacyclo[42.9.9.221,24.145,48.150,53.154,57.159,62.02,7.038,43]octahexaconta-1(54),2,4,6,21(68),22,24(67),38,40,42,44(62),45(66),46,48,50,52,55,57,59(63),60-icosaene
• SMILES: CCC1=C(C)c2nc1cc1[nH]c(c(C)c1CC)c1c3[nH]c(cc4nc(c2-c2ccccc2OCCOCCOCCOCCOc2ccc(cc2)OCCOCCOCCOCCOc2ccccc2-1)C(C)=C4CC)c(CC)c3C
• InChI: InChI=1S/C66H80N4O10/c1-9-49-43(5)63-61-53-17-13-15-19-59(53)79-39-35-75-31-27-71-25-29-73-33-37-77-47-21-23-48(24-22-47)78-38-34-74-30-26-72-28-32-76-36-40-80-60-20-16-14-18-54(60)62(65-44(6)50(10-2)56(68-65)41-55(49)67-63)66-46(8)52(12-4)58(70-66)42-57-51(11-3)45(7)64(61)69-57/h13-24,41-42,67,69H,9-12,25-40H2,1-8H3/b55-41-,56-41-,57-42?,58-42?,63-61+,64-61-,65-62+,66-62-
• InChIKey: JBAQJEVHWZLPMY-YKUKEQMYSA-N
• XLogP: 13.40
• TPSA: 149.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.38
LogP ≤ 5	13.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 47,51,56,60-tetraethyl-46,52,55,61-tetramethyl-8,11,14,17,20,25,28,31,34,37-decaoxa-63,64,65,66-tetrazanonacyclo[42.9.9.221,24.145,48.150,53.154,57.159,62.02,7.038,43]octahexaconta-1(54),2,4,6,21(68),22,24(67),38,40,42,44(62),45(66),46,48,50,52,55,57,59(63),60-icosaene?

The IUPAC name of 47,51,56,60-tetraethyl-46,52,55,61-tetramethyl-8,11,14,17,20,25,28,31,34,37-decaoxa-63,64,65,66-tetrazanonacyclo[42.9.9.221,24.145,48.150,53.154,57.159,62.02,7.038,43]octahexaconta-1(54),2,4,6,21(68),22,24(67),38,40,42,44(62),45(66),46,48,50,52,55,57,59(63),60-icosaene (CID 11205561) is 47,51,56,60-tetraethyl-46,52,55,61-tetramethyl-8,11,14,17,20,25,28,31,34,37-decaoxa-63,64,65,66-tetrazanonacyclo[42.9.9.221,24.145,48.150,53.154,57.159,62.02,7.038,43]octahexaconta-1(54),2,4,6,21(68),22,24(67),38,40,42,44(62),45(66),46,48,50,52,55,57,59(63),60-icosaene.

What is the SMILES notation for 47,51,56,60-tetraethyl-46,52,55,61-tetramethyl-8,11,14,17,20,25,28,31,34,37-decaoxa-63,64,65,66-tetrazanonacyclo[42.9.9.221,24.145,48.150,53.154,57.159,62.02,7.038,43]octahexaconta-1(54),2,4,6,21(68),22,24(67),38,40,42,44(62),45(66),46,48,50,52,55,57,59(63),60-icosaene?

The canonical SMILES for 47,51,56,60-tetraethyl-46,52,55,61-tetramethyl-8,11,14,17,20,25,28,31,34,37-decaoxa-63,64,65,66-tetrazanonacyclo[42.9.9.221,24.145,48.150,53.154,57.159,62.02,7.038,43]octahexaconta-1(54),2,4,6,21(68),22,24(67),38,40,42,44(62),45(66),46,48,50,52,55,57,59(63),60-icosaene is CCC1=C(C)c2nc1cc1[nH]c(c(C)c1CC)c1c3[nH]c(cc4nc(c2-c2ccccc2OCCOCCOCCOCCOc2ccc(cc2)OCCOCCOCCOCCOc2ccccc2-1)C(C)=C4CC)c(CC)c3C.

What is the InChIKey of 47,51,56,60-tetraethyl-46,52,55,61-tetramethyl-8,11,14,17,20,25,28,31,34,37-decaoxa-63,64,65,66-tetrazanonacyclo[42.9.9.221,24.145,48.150,53.154,57.159,62.02,7.038,43]octahexaconta-1(54),2,4,6,21(68),22,24(67),38,40,42,44(62),45(66),46,48,50,52,55,57,59(63),60-icosaene?

The InChIKey is JBAQJEVHWZLPMY-YKUKEQMYSA-N. The full InChI is InChI=1S/C66H80N4O10/c1-9-49-43(5)63-61-53-17-13-15-19-59(53)79-39-35-75-31-27-71-25-29-73-33-37-77-47-21-23-48(24-22-47)78-38-34-74-30-26-72-28-32-76-36-40-80-60-20-16-14-18-54(60)62(65-44(6)50(10-2)56(68-65)41-55(49)67-63)66-46(8)52(12-4)58(70-66)42-57-51(11-3)45(7)64(61)69-57/h13-24,41-42,67,69H,9-12,25-40H2,1-8H3/b55-41-,56-41-,57-42?,58-42?,63-61+,64-61-,65-62+,66-62-.

What are the key properties of 47,51,56,60-tetraethyl-46,52,55,61-tetramethyl-8,11,14,17,20,25,28,31,34,37-decaoxa-63,64,65,66-tetrazanonacyclo[42.9.9.221,24.145,48.150,53.154,57.159,62.02,7.038,43]octahexaconta-1(54),2,4,6,21(68),22,24(67),38,40,42,44(62),45(66),46,48,50,52,55,57,59(63),60-icosaene?

47,51,56,60-tetraethyl-46,52,55,61-tetramethyl-8,11,14,17,20,25,28,31,34,37-decaoxa-63,64,65,66-tetrazanonacyclo[42.9.9.221,24.145,48.150,53.154,57.159,62.02,7.038,43]octahexaconta-1(54),2,4,6,21(68),22,24(67),38,40,42,44(62),45(66),46,48,50,52,55,57,59(63),60-icosaene has a molecular weight of 1089.38 g/mol, XLogP of 13.40, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 47,51,56,60-tetraethyl-46,52,55,61-tetramethyl-8,11,14,17,20,25,28,31,34,37-decaoxa-63,64,65,66-tetrazanonacyclo[42.9.9.221,24.145,48.150,53.154,57.159,62.02,7.038,43]octahexaconta-1(54),2,4,6,21(68),22,24(67),38,40,42,44(62),45(66),46,48,50,52,55,57,59(63),60-icosaene is sourced from PubChem (CID 11205561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).