38-ethyl-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene

C34H22N8 — CID 58774070

About 38-ethyl-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene

38-ethyl-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene (PubChem CID 58774070) has the molecular formula C34H22N8 and a molecular weight of 542.61 g/mol. Its IUPAC name is 38-ethyl-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene.

Molecular Properties

• Compound Name: 38-ethyl-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene
• PubChem CID: 58774070
• Molecular Formula: C34H22N8
• Molecular Weight: 542.61 g/mol
• Exact Mass: 542.20
• IUPAC Name: 38-ethyl-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene
• SMILES: CCn1c2nc3nc(nc4[nH]c(nc5nc(nc1c1ccccc12)-c1ccccc1-5)c1ccccc41)-c1ccccc1-3
• InChI: InChI=1S/C34H22N8/c1-2-42-33-25-17-9-10-18-26(25)34(42)41-32-24-16-8-6-14-22(24)30(39-32)37-28-20-12-4-3-11-19(20)27(35-28)36-29-21-13-5-7-15-23(21)31(38-29)40-33/h3-18H,2H2,1H3,(H,35,36,37,38,39,40,41)
• InChIKey: NZKBUJIHTQHZKD-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.61
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 38-ethyl-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene?

The IUPAC name of 38-ethyl-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene (CID 58774070) is 38-ethyl-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene.

What is the SMILES notation for 38-ethyl-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene?

The canonical SMILES for 38-ethyl-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene is CCn1c2nc3nc(nc4[nH]c(nc5nc(nc1c1ccccc12)-c1ccccc1-5)c1ccccc41)-c1ccccc1-3.

What is the InChIKey of 38-ethyl-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene?

The InChIKey is NZKBUJIHTQHZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22N8/c1-2-42-33-25-17-9-10-18-26(25)34(42)41-32-24-16-8-6-14-22(24)30(39-32)37-28-20-12-4-3-11-19(20)27(35-28)36-29-21-13-5-7-15-23(21)31(38-29)40-33/h3-18H,2H2,1H3,(H,35,36,37,38,39,40,41).

What are the key properties of 38-ethyl-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene?

38-ethyl-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene has a molecular weight of 542.61 g/mol, XLogP of 7.36, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 38-ethyl-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene is sourced from PubChem (CID 58774070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).