2,2,40,40-tetraethyl-15,18,21,24,27,53,56,59,62,65-decaoxa-8,34,46,72,77,78,79,80-octazanonacyclo[72.2.1.13,6.136,39.141,44.09,14.028,33.047,52.066,71]octaconta-1(76),3,5,7,9,11,13,28,30,32,34,36,38,41,43,45,47,49,51,66,68,70,72,74-tetracosaene

C70H84N8O10 — CID 139159033

About 2,2,40,40-tetraethyl-15,18,21,24,27,53,56,59,62,65-decaoxa-8,34,46,72,77,78,79,80-octazanonacyclo[72.2.1.13,6.136,39.141,44.09,14.028,33.047,52.066,71]octaconta-1(76),3,5,7,9,11,13,28,30,32,34,36,38,41,43,45,47,49,51,66,68,70,72,74-tetracosaene

2,2,40,40-tetraethyl-15,18,21,24,27,53,56,59,62,65-decaoxa-8,34,46,72,77,78,79,80-octazanonacyclo[72.2.1.13,6.136,39.141,44.09,14.028,33.047,52.066,71]octaconta-1(76),3,5,7,9,11,13,28,30,32,34,36,38,41,43,45,47,49,51,66,68,70,72,74-tetracosaene (PubChem CID 139159033) has the molecular formula C70H84N8O10 and a molecular weight of 1197.49 g/mol. Its IUPAC name is 2,2,40,40-tetraethyl-15,18,21,24,27,53,56,59,62,65-decaoxa-8,34,46,72,77,78,79,80-octazanonacyclo[72.2.1.13,6.136,39.141,44.09,14.028,33.047,52.066,71]octaconta-1(76),3,5,7,9,11,13,28,30,32,34,36,38,41,43,45,47,49,51,66,68,70,72,74-tetracosaene.

Molecular Properties

• Compound Name: 2,2,40,40-tetraethyl-15,18,21,24,27,53,56,59,62,65-decaoxa-8,34,46,72,77,78,79,80-octazanonacyclo[72.2.1.13,6.136,39.141,44.09,14.028,33.047,52.066,71]octaconta-1(76),3,5,7,9,11,13,28,30,32,34,36,38,41,43,45,47,49,51,66,68,70,72,74-tetracosaene
• PubChem CID: 139159033
• Molecular Formula: C70H84N8O10
• Molecular Weight: 1197.49 g/mol
• Exact Mass: 1196.63
• IUPAC Name: 2,2,40,40-tetraethyl-15,18,21,24,27,53,56,59,62,65-decaoxa-8,34,46,72,77,78,79,80-octazanonacyclo[72.2.1.13,6.136,39.141,44.09,14.028,33.047,52.066,71]octaconta-1(76),3,5,7,9,11,13,28,30,32,34,36,38,41,43,45,47,49,51,66,68,70,72,74-tetracosaene
• SMILES: CCC1(CC)c2ccc([nH]2)/C=N\c2ccccc2OCCOCCOCCOCCOc2ccccc2/N=C\c2ccc([nH]2)C(CC)(CC)c2ccc([nH]2)/C=N\c2ccccc2OCCOCCOCCOCCOc2ccccc2/N=C\c2ccc1[nH]2
• InChI: InChI=1S/C70H84N8O10/c1-5-69(6-2)65-29-25-53(75-65)49-71-57-17-9-13-21-61(57)85-45-41-81-37-33-79-35-39-83-43-47-87-63-23-15-11-19-59(63)73-51-55-27-31-67(77-55)70(7-3,8-4)68-32-28-56(78-68)52-74-60-20-12-16-24-64(60)88-48-44-84-40-36-80-34-38-82-42-46-86-62-22-14-10-18-58(62)72-50-54-26-30-66(69)76-54/h9-32,49-52,75-78H,5-8,33-48H2,1-4H3/b71-49-,72-50-,73-51-,74-52-
• InChIKey: WSGQYPKMGMSZGN-XMSFLQLNSA-N
• XLogP: 13.54
• TPSA: 204.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1197.49
LogP ≤ 5	13.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2,2,40,40-tetraethyl-15,18,21,24,27,53,56,59,62,65-decaoxa-8,34,46,72,77,78,79,80-octazanonacyclo[72.2.1.13,6.136,39.141,44.09,14.028,33.047,52.066,71]octaconta-1(76),3,5,7,9,11,13,28,30,32,34,36,38,41,43,45,47,49,51,66,68,70,72,74-tetracosaene?

The IUPAC name of 2,2,40,40-tetraethyl-15,18,21,24,27,53,56,59,62,65-decaoxa-8,34,46,72,77,78,79,80-octazanonacyclo[72.2.1.13,6.136,39.141,44.09,14.028,33.047,52.066,71]octaconta-1(76),3,5,7,9,11,13,28,30,32,34,36,38,41,43,45,47,49,51,66,68,70,72,74-tetracosaene (CID 139159033) is 2,2,40,40-tetraethyl-15,18,21,24,27,53,56,59,62,65-decaoxa-8,34,46,72,77,78,79,80-octazanonacyclo[72.2.1.13,6.136,39.141,44.09,14.028,33.047,52.066,71]octaconta-1(76),3,5,7,9,11,13,28,30,32,34,36,38,41,43,45,47,49,51,66,68,70,72,74-tetracosaene.

What is the SMILES notation for 2,2,40,40-tetraethyl-15,18,21,24,27,53,56,59,62,65-decaoxa-8,34,46,72,77,78,79,80-octazanonacyclo[72.2.1.13,6.136,39.141,44.09,14.028,33.047,52.066,71]octaconta-1(76),3,5,7,9,11,13,28,30,32,34,36,38,41,43,45,47,49,51,66,68,70,72,74-tetracosaene?

The canonical SMILES for 2,2,40,40-tetraethyl-15,18,21,24,27,53,56,59,62,65-decaoxa-8,34,46,72,77,78,79,80-octazanonacyclo[72.2.1.13,6.136,39.141,44.09,14.028,33.047,52.066,71]octaconta-1(76),3,5,7,9,11,13,28,30,32,34,36,38,41,43,45,47,49,51,66,68,70,72,74-tetracosaene is CCC1(CC)c2ccc([nH]2)/C=N\c2ccccc2OCCOCCOCCOCCOc2ccccc2/N=C\c2ccc([nH]2)C(CC)(CC)c2ccc([nH]2)/C=N\c2ccccc2OCCOCCOCCOCCOc2ccccc2/N=C\c2ccc1[nH]2.

What is the InChIKey of 2,2,40,40-tetraethyl-15,18,21,24,27,53,56,59,62,65-decaoxa-8,34,46,72,77,78,79,80-octazanonacyclo[72.2.1.13,6.136,39.141,44.09,14.028,33.047,52.066,71]octaconta-1(76),3,5,7,9,11,13,28,30,32,34,36,38,41,43,45,47,49,51,66,68,70,72,74-tetracosaene?

The InChIKey is WSGQYPKMGMSZGN-XMSFLQLNSA-N. The full InChI is InChI=1S/C70H84N8O10/c1-5-69(6-2)65-29-25-53(75-65)49-71-57-17-9-13-21-61(57)85-45-41-81-37-33-79-35-39-83-43-47-87-63-23-15-11-19-59(63)73-51-55-27-31-67(77-55)70(7-3,8-4)68-32-28-56(78-68)52-74-60-20-12-16-24-64(60)88-48-44-84-40-36-80-34-38-82-42-46-86-62-22-14-10-18-58(62)72-50-54-26-30-66(69)76-54/h9-32,49-52,75-78H,5-8,33-48H2,1-4H3/b71-49-,72-50-,73-51-,74-52-.

What are the key properties of 2,2,40,40-tetraethyl-15,18,21,24,27,53,56,59,62,65-decaoxa-8,34,46,72,77,78,79,80-octazanonacyclo[72.2.1.13,6.136,39.141,44.09,14.028,33.047,52.066,71]octaconta-1(76),3,5,7,9,11,13,28,30,32,34,36,38,41,43,45,47,49,51,66,68,70,72,74-tetracosaene?

2,2,40,40-tetraethyl-15,18,21,24,27,53,56,59,62,65-decaoxa-8,34,46,72,77,78,79,80-octazanonacyclo[72.2.1.13,6.136,39.141,44.09,14.028,33.047,52.066,71]octaconta-1(76),3,5,7,9,11,13,28,30,32,34,36,38,41,43,45,47,49,51,66,68,70,72,74-tetracosaene has a molecular weight of 1197.49 g/mol, XLogP of 13.54, 4 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,40,40-tetraethyl-15,18,21,24,27,53,56,59,62,65-decaoxa-8,34,46,72,77,78,79,80-octazanonacyclo[72.2.1.13,6.136,39.141,44.09,14.028,33.047,52.066,71]octaconta-1(76),3,5,7,9,11,13,28,30,32,34,36,38,41,43,45,47,49,51,66,68,70,72,74-tetracosaene is sourced from PubChem (CID 139159033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).