5,14,26,32-tetraethyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

C40H34N8 — CID 167226670

About 5,14,26,32-tetraethyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

5,14,26,32-tetraethyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene (PubChem CID 167226670) has the molecular formula C40H34N8 and a molecular weight of 626.77 g/mol. Its IUPAC name is 5,14,26,32-tetraethyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene.

Molecular Properties

• Compound Name: 5,14,26,32-tetraethyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
• PubChem CID: 167226670
• Molecular Formula: C40H34N8
• Molecular Weight: 626.77 g/mol
• Exact Mass: 626.29
• IUPAC Name: 5,14,26,32-tetraethyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
• SMILES: CCc1cccc2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cccc(CC)c41)-c1cccc(CC)c1-3)c1c(CC)cccc21
• InChI: InChI=1S/C40H34N8/c1-5-21-13-9-17-25-29(21)37-42-33(25)41-34-26-18-10-15-23(7-3)31(26)39(43-34)48-40-32-24(8-4)16-12-20-28(32)36(47-40)46-38-30-22(6-2)14-11-19-27(30)35(44-37)45-38/h9-20H,5-8H2,1-4H3,(H2,41,42,43,44,45,46,47,48)
• InChIKey: HCDTXPOQZNXJHG-UHFFFAOYSA-N
• XLogP: 9.12
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.77
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5,14,26,32-tetraethyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?

The IUPAC name of 5,14,26,32-tetraethyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene (CID 167226670) is 5,14,26,32-tetraethyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene.

What is the SMILES notation for 5,14,26,32-tetraethyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?

The canonical SMILES for 5,14,26,32-tetraethyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene is CCc1cccc2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cccc(CC)c41)-c1cccc(CC)c1-3)c1c(CC)cccc21.

What is the InChIKey of 5,14,26,32-tetraethyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?

The InChIKey is HCDTXPOQZNXJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N8/c1-5-21-13-9-17-25-29(21)37-42-33(25)41-34-26-18-10-15-23(7-3)31(26)39(43-34)48-40-32-24(8-4)16-12-20-28(32)36(47-40)46-38-30-22(6-2)14-11-19-27(30)35(44-37)45-38/h9-20H,5-8H2,1-4H3,(H2,41,42,43,44,45,46,47,48).

What are the key properties of 5,14,26,32-tetraethyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?

5,14,26,32-tetraethyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene has a molecular weight of 626.77 g/mol, XLogP of 9.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5,14,26,32-tetraethyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene is sourced from PubChem (CID 167226670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).