38-phenoxy-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-carboxylic acid

C39H22N8O3 — CID 169449662

About 38-phenoxy-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-carboxylic acid

38-phenoxy-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-carboxylic acid (PubChem CID 169449662) has the molecular formula C39H22N8O3 and a molecular weight of 650.66 g/mol. Its IUPAC name is 38-phenoxy-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-carboxylic acid.

Molecular Properties

• Compound Name: 38-phenoxy-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-carboxylic acid
• PubChem CID: 169449662
• Molecular Formula: C39H22N8O3
• Molecular Weight: 650.66 g/mol
• Exact Mass: 650.18
• IUPAC Name: 38-phenoxy-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-carboxylic acid
• SMILES: O=C(O)c1cccc2c3nc4nc(nc5c6ccccc6c(nc6nc(nc([nH]3)c12)-c1ccccc1-6)n5Oc1ccccc1)-c1ccccc1-4
• InChI: InChI=1S/C39H22N8O3/c48-39(49)29-20-10-19-28-30(29)36-43-32-23-14-5-7-16-25(23)34(41-32)46-38-27-18-9-8-17-26(27)37(47(38)50-21-11-2-1-3-12-21)45-33-24-15-6-4-13-22(24)31(40-33)42-35(28)44-36/h1-20H,(H,48,49)(H,40,41,42,43,44,45,46)
• InChIKey: CCFIVIJVJZKAKK-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 144.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.66
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 38-phenoxy-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-carboxylic acid?

The IUPAC name of 38-phenoxy-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-carboxylic acid (CID 169449662) is 38-phenoxy-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-carboxylic acid.

What is the SMILES notation for 38-phenoxy-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-carboxylic acid?

The canonical SMILES for 38-phenoxy-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-carboxylic acid is O=C(O)c1cccc2c3nc4nc(nc5c6ccccc6c(nc6nc(nc([nH]3)c12)-c1ccccc1-6)n5Oc1ccccc1)-c1ccccc1-4.

What is the InChIKey of 38-phenoxy-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-carboxylic acid?

The InChIKey is CCFIVIJVJZKAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22N8O3/c48-39(49)29-20-10-19-28-30(29)36-43-32-23-14-5-7-16-25(23)34(41-32)46-38-27-18-9-8-17-26(27)37(47(38)50-21-11-2-1-3-12-21)45-33-24-15-6-4-13-22(24)31(40-33)42-35(28)44-36/h1-20H,(H,48,49)(H,40,41,42,43,44,45,46).

What are the key properties of 38-phenoxy-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-carboxylic acid?

38-phenoxy-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-carboxylic acid has a molecular weight of 650.66 g/mol, XLogP of 7.88, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 38-phenoxy-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-carboxylic acid is sourced from PubChem (CID 169449662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).