12,45-bis(2-ethylhexyl)-3,6,9,16,19,22,36,39,42,49,52,55-dodecaoxanonacyclo[32.32.1.124,57.02,63.010,15.023,28.030,35.043,48.056,61]octahexaconta-1(66),2(63),10(15),11,13,23,25,27,30(35),31,33,43(48),44,46,56,58,60,64-octadecaene

C72H92O12 — CID 131884710

About 12,45-bis(2-ethylhexyl)-3,6,9,16,19,22,36,39,42,49,52,55-dodecaoxanonacyclo[32.32.1.124,57.02,63.010,15.023,28.030,35.043,48.056,61]octahexaconta-1(66),2(63),10(15),11,13,23,25,27,30(35),31,33,43(48),44,46,56,58,60,64-octadecaene

12,45-bis(2-ethylhexyl)-3,6,9,16,19,22,36,39,42,49,52,55-dodecaoxanonacyclo[32.32.1.124,57.02,63.010,15.023,28.030,35.043,48.056,61]octahexaconta-1(66),2(63),10(15),11,13,23,25,27,30(35),31,33,43(48),44,46,56,58,60,64-octadecaene (PubChem CID 131884710) has the molecular formula C72H92O12 and a molecular weight of 1149.52 g/mol. Its IUPAC name is 12,45-bis(2-ethylhexyl)-3,6,9,16,19,22,36,39,42,49,52,55-dodecaoxanonacyclo[32.32.1.124,57.02,63.010,15.023,28.030,35.043,48.056,61]octahexaconta-1(66),2(63),10(15),11,13,23,25,27,30(35),31,33,43(48),44,46,56,58,60,64-octadecaene.

Molecular Properties

• Compound Name: 12,45-bis(2-ethylhexyl)-3,6,9,16,19,22,36,39,42,49,52,55-dodecaoxanonacyclo[32.32.1.124,57.02,63.010,15.023,28.030,35.043,48.056,61]octahexaconta-1(66),2(63),10(15),11,13,23,25,27,30(35),31,33,43(48),44,46,56,58,60,64-octadecaene
• PubChem CID: 131884710
• Molecular Formula: C72H92O12
• Molecular Weight: 1149.52 g/mol
• Exact Mass: 1148.66
• IUPAC Name: 12,45-bis(2-ethylhexyl)-3,6,9,16,19,22,36,39,42,49,52,55-dodecaoxanonacyclo[32.32.1.124,57.02,63.010,15.023,28.030,35.043,48.056,61]octahexaconta-1(66),2(63),10(15),11,13,23,25,27,30(35),31,33,43(48),44,46,56,58,60,64-octadecaene
• SMILES: CCCCC(CC)Cc1ccc2c(c1)OCCOCCOc1c3cccc1Cc1cccc4c1OCCOCCOc1cc(CC(CC)CCCC)ccc1OCCOCCOc1c(cccc1C3)Cc1cccc(c1OCCOCCO2)C4
• InChI: InChI=1S/C72H92O12/c1-5-9-15-53(7-3)45-55-25-27-65-67(47-55)79-39-31-75-35-43-83-71-61-21-13-23-63(71)52-64-24-14-22-62-51-59-19-11-17-57(69(59)81-41-33-73-29-37-77-65)49-58-18-12-20-60(50-61)70(58)82-42-34-74-30-38-78-66-28-26-56(46-54(8-4)16-10-6-2)48-68(66)80-40-32-76-36-44-84-72(62)64/h11-14,17-28,47-48,53-54H,5-10,15-16,29-46,49-52H2,1-4H3
• InChIKey: UQWNTHACHJBNCY-UHFFFAOYSA-N
• XLogP: 14.41
• TPSA: 110.76 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1149.52
LogP ≤ 5	14.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12,45-bis(2-ethylhexyl)-3,6,9,16,19,22,36,39,42,49,52,55-dodecaoxanonacyclo[32.32.1.124,57.02,63.010,15.023,28.030,35.043,48.056,61]octahexaconta-1(66),2(63),10(15),11,13,23,25,27,30(35),31,33,43(48),44,46,56,58,60,64-octadecaene?

The IUPAC name of 12,45-bis(2-ethylhexyl)-3,6,9,16,19,22,36,39,42,49,52,55-dodecaoxanonacyclo[32.32.1.124,57.02,63.010,15.023,28.030,35.043,48.056,61]octahexaconta-1(66),2(63),10(15),11,13,23,25,27,30(35),31,33,43(48),44,46,56,58,60,64-octadecaene (CID 131884710) is 12,45-bis(2-ethylhexyl)-3,6,9,16,19,22,36,39,42,49,52,55-dodecaoxanonacyclo[32.32.1.124,57.02,63.010,15.023,28.030,35.043,48.056,61]octahexaconta-1(66),2(63),10(15),11,13,23,25,27,30(35),31,33,43(48),44,46,56,58,60,64-octadecaene.

What is the SMILES notation for 12,45-bis(2-ethylhexyl)-3,6,9,16,19,22,36,39,42,49,52,55-dodecaoxanonacyclo[32.32.1.124,57.02,63.010,15.023,28.030,35.043,48.056,61]octahexaconta-1(66),2(63),10(15),11,13,23,25,27,30(35),31,33,43(48),44,46,56,58,60,64-octadecaene?

The canonical SMILES for 12,45-bis(2-ethylhexyl)-3,6,9,16,19,22,36,39,42,49,52,55-dodecaoxanonacyclo[32.32.1.124,57.02,63.010,15.023,28.030,35.043,48.056,61]octahexaconta-1(66),2(63),10(15),11,13,23,25,27,30(35),31,33,43(48),44,46,56,58,60,64-octadecaene is CCCCC(CC)Cc1ccc2c(c1)OCCOCCOc1c3cccc1Cc1cccc4c1OCCOCCOc1cc(CC(CC)CCCC)ccc1OCCOCCOc1c(cccc1C3)Cc1cccc(c1OCCOCCO2)C4.

What is the InChIKey of 12,45-bis(2-ethylhexyl)-3,6,9,16,19,22,36,39,42,49,52,55-dodecaoxanonacyclo[32.32.1.124,57.02,63.010,15.023,28.030,35.043,48.056,61]octahexaconta-1(66),2(63),10(15),11,13,23,25,27,30(35),31,33,43(48),44,46,56,58,60,64-octadecaene?

The InChIKey is UQWNTHACHJBNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H92O12/c1-5-9-15-53(7-3)45-55-25-27-65-67(47-55)79-39-31-75-35-43-83-71-61-21-13-23-63(71)52-64-24-14-22-62-51-59-19-11-17-57(69(59)81-41-33-73-29-37-77-65)49-58-18-12-20-60(50-61)70(58)82-42-34-74-30-38-78-66-28-26-56(46-54(8-4)16-10-6-2)48-68(66)80-40-32-76-36-44-84-72(62)64/h11-14,17-28,47-48,53-54H,5-10,15-16,29-46,49-52H2,1-4H3.

What are the key properties of 12,45-bis(2-ethylhexyl)-3,6,9,16,19,22,36,39,42,49,52,55-dodecaoxanonacyclo[32.32.1.124,57.02,63.010,15.023,28.030,35.043,48.056,61]octahexaconta-1(66),2(63),10(15),11,13,23,25,27,30(35),31,33,43(48),44,46,56,58,60,64-octadecaene?

12,45-bis(2-ethylhexyl)-3,6,9,16,19,22,36,39,42,49,52,55-dodecaoxanonacyclo[32.32.1.124,57.02,63.010,15.023,28.030,35.043,48.056,61]octahexaconta-1(66),2(63),10(15),11,13,23,25,27,30(35),31,33,43(48),44,46,56,58,60,64-octadecaene has a molecular weight of 1149.52 g/mol, XLogP of 14.41, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 12,45-bis(2-ethylhexyl)-3,6,9,16,19,22,36,39,42,49,52,55-dodecaoxanonacyclo[32.32.1.124,57.02,63.010,15.023,28.030,35.043,48.056,61]octahexaconta-1(66),2(63),10(15),11,13,23,25,27,30(35),31,33,43(48),44,46,56,58,60,64-octadecaene is sourced from PubChem (CID 131884710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).