6,7,27,28-tetrakis(2-ethylhexoxy)-17,38-dioxa-2,11,23,32,43,44,45,46-octazaundecacyclo[31.9.1.13,10.112,22.124,31.04,9.013,21.015,19.025,30.034,42.036,40]hexatetraconta-1(42),2,4,6,8,10(46),11,13,15,18,20,22,24(44),25,27,29,31,33,35,40-icosaene

C68H84N8O6 — CID 135489305

About 6,7,27,28-tetrakis(2-ethylhexoxy)-17,38-dioxa-2,11,23,32,43,44,45,46-octazaundecacyclo[31.9.1.13,10.112,22.124,31.04,9.013,21.015,19.025,30.034,42.036,40]hexatetraconta-1(42),2,4,6,8,10(46),11,13,15,18,20,22,24(44),25,27,29,31,33,35,40-icosaene

6,7,27,28-tetrakis(2-ethylhexoxy)-17,38-dioxa-2,11,23,32,43,44,45,46-octazaundecacyclo[31.9.1.13,10.112,22.124,31.04,9.013,21.015,19.025,30.034,42.036,40]hexatetraconta-1(42),2,4,6,8,10(46),11,13,15,18,20,22,24(44),25,27,29,31,33,35,40-icosaene (PubChem CID 135489305) has the molecular formula C68H84N8O6 and a molecular weight of 1109.47 g/mol. Its IUPAC name is 6,7,27,28-tetrakis(2-ethylhexoxy)-17,38-dioxa-2,11,23,32,43,44,45,46-octazaundecacyclo[31.9.1.13,10.112,22.124,31.04,9.013,21.015,19.025,30.034,42.036,40]hexatetraconta-1(42),2,4,6,8,10(46),11,13,15,18,20,22,24(44),25,27,29,31,33,35,40-icosaene.

Molecular Properties

• Compound Name: 6,7,27,28-tetrakis(2-ethylhexoxy)-17,38-dioxa-2,11,23,32,43,44,45,46-octazaundecacyclo[31.9.1.13,10.112,22.124,31.04,9.013,21.015,19.025,30.034,42.036,40]hexatetraconta-1(42),2,4,6,8,10(46),11,13,15,18,20,22,24(44),25,27,29,31,33,35,40-icosaene
• PubChem CID: 135489305
• Molecular Formula: C68H84N8O6
• Molecular Weight: 1109.47 g/mol
• Exact Mass: 1108.65
• IUPAC Name: 6,7,27,28-tetrakis(2-ethylhexoxy)-17,38-dioxa-2,11,23,32,43,44,45,46-octazaundecacyclo[31.9.1.13,10.112,22.124,31.04,9.013,21.015,19.025,30.034,42.036,40]hexatetraconta-1(42),2,4,6,8,10(46),11,13,15,18,20,22,24(44),25,27,29,31,33,35,40-icosaene
• SMILES: CCCCC(CC)COc1cc2c(cc1OCC(CC)CCCC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc5cocc5cc41)-c1cc(OCC(CC)CCCC)c(OCC(CC)CCCC)cc1-3)c1cc3c(cc21)COC3
• InChI: InChI=1S/C68H84N8O6/c1-9-17-21-41(13-5)33-79-57-29-53-54(30-58(57)80-34-42(14-6)22-18-10-2)66-72-62-51-27-47-39-78-40-48(47)28-52(51)64(70-62)74-68-56-32-60(82-36-44(16-8)24-20-12-4)59(81-35-43(15-7)23-19-11-3)31-55(56)67(76-68)73-63-50-26-46-38-77-37-45(46)25-49(50)61(69-63)71-65(53)75-66/h25-32,37-38,41-44H,9-24,33-36,39-40H2,1-8H3,(H2,69,70,71,72,73,74,75,76)
• InChIKey: QUIGTFMNEDCJEJ-UHFFFAOYSA-N
• XLogP: 18.03
• TPSA: 168.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1109.47
LogP ≤ 5	18.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6,7,27,28-tetrakis(2-ethylhexoxy)-17,38-dioxa-2,11,23,32,43,44,45,46-octazaundecacyclo[31.9.1.13,10.112,22.124,31.04,9.013,21.015,19.025,30.034,42.036,40]hexatetraconta-1(42),2,4,6,8,10(46),11,13,15,18,20,22,24(44),25,27,29,31,33,35,40-icosaene?

The IUPAC name of 6,7,27,28-tetrakis(2-ethylhexoxy)-17,38-dioxa-2,11,23,32,43,44,45,46-octazaundecacyclo[31.9.1.13,10.112,22.124,31.04,9.013,21.015,19.025,30.034,42.036,40]hexatetraconta-1(42),2,4,6,8,10(46),11,13,15,18,20,22,24(44),25,27,29,31,33,35,40-icosaene (CID 135489305) is 6,7,27,28-tetrakis(2-ethylhexoxy)-17,38-dioxa-2,11,23,32,43,44,45,46-octazaundecacyclo[31.9.1.13,10.112,22.124,31.04,9.013,21.015,19.025,30.034,42.036,40]hexatetraconta-1(42),2,4,6,8,10(46),11,13,15,18,20,22,24(44),25,27,29,31,33,35,40-icosaene.

What is the SMILES notation for 6,7,27,28-tetrakis(2-ethylhexoxy)-17,38-dioxa-2,11,23,32,43,44,45,46-octazaundecacyclo[31.9.1.13,10.112,22.124,31.04,9.013,21.015,19.025,30.034,42.036,40]hexatetraconta-1(42),2,4,6,8,10(46),11,13,15,18,20,22,24(44),25,27,29,31,33,35,40-icosaene?

The canonical SMILES for 6,7,27,28-tetrakis(2-ethylhexoxy)-17,38-dioxa-2,11,23,32,43,44,45,46-octazaundecacyclo[31.9.1.13,10.112,22.124,31.04,9.013,21.015,19.025,30.034,42.036,40]hexatetraconta-1(42),2,4,6,8,10(46),11,13,15,18,20,22,24(44),25,27,29,31,33,35,40-icosaene is CCCCC(CC)COc1cc2c(cc1OCC(CC)CCCC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc5cocc5cc41)-c1cc(OCC(CC)CCCC)c(OCC(CC)CCCC)cc1-3)c1cc3c(cc21)COC3.

What is the InChIKey of 6,7,27,28-tetrakis(2-ethylhexoxy)-17,38-dioxa-2,11,23,32,43,44,45,46-octazaundecacyclo[31.9.1.13,10.112,22.124,31.04,9.013,21.015,19.025,30.034,42.036,40]hexatetraconta-1(42),2,4,6,8,10(46),11,13,15,18,20,22,24(44),25,27,29,31,33,35,40-icosaene?

The InChIKey is QUIGTFMNEDCJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H84N8O6/c1-9-17-21-41(13-5)33-79-57-29-53-54(30-58(57)80-34-42(14-6)22-18-10-2)66-72-62-51-27-47-39-78-40-48(47)28-52(51)64(70-62)74-68-56-32-60(82-36-44(16-8)24-20-12-4)59(81-35-43(15-7)23-19-11-3)31-55(56)67(76-68)73-63-50-26-46-38-77-37-45(46)25-49(50)61(69-63)71-65(53)75-66/h25-32,37-38,41-44H,9-24,33-36,39-40H2,1-8H3,(H2,69,70,71,72,73,74,75,76).

What are the key properties of 6,7,27,28-tetrakis(2-ethylhexoxy)-17,38-dioxa-2,11,23,32,43,44,45,46-octazaundecacyclo[31.9.1.13,10.112,22.124,31.04,9.013,21.015,19.025,30.034,42.036,40]hexatetraconta-1(42),2,4,6,8,10(46),11,13,15,18,20,22,24(44),25,27,29,31,33,35,40-icosaene?

6,7,27,28-tetrakis(2-ethylhexoxy)-17,38-dioxa-2,11,23,32,43,44,45,46-octazaundecacyclo[31.9.1.13,10.112,22.124,31.04,9.013,21.015,19.025,30.034,42.036,40]hexatetraconta-1(42),2,4,6,8,10(46),11,13,15,18,20,22,24(44),25,27,29,31,33,35,40-icosaene has a molecular weight of 1109.47 g/mol, XLogP of 18.03, 28 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7,27,28-tetrakis(2-ethylhexoxy)-17,38-dioxa-2,11,23,32,43,44,45,46-octazaundecacyclo[31.9.1.13,10.112,22.124,31.04,9.013,21.015,19.025,30.034,42.036,40]hexatetraconta-1(42),2,4,6,8,10(46),11,13,15,18,20,22,24(44),25,27,29,31,33,35,40-icosaene is sourced from PubChem (CID 135489305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).