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-5,6,7,8-tetracarboxamide

C36H22N12O4 — CID 135625480

About 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-5,6,7,8-tetracarboxamide

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-5,6,7,8-tetracarboxamide (PubChem CID 135625480) has the molecular formula C36H22N12O4 and a molecular weight of 686.65 g/mol. Its IUPAC name is 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-5,6,7,8-tetracarboxamide.

Molecular Properties

• Compound Name: 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-5,6,7,8-tetracarboxamide
• PubChem CID: 135625480
• Molecular Formula: C36H22N12O4
• Molecular Weight: 686.65 g/mol
• Exact Mass: 686.19
• IUPAC Name: 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-5,6,7,8-tetracarboxamide
• SMILES: NC(=O)c1c(C(N)=O)c(C(N)=O)c2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c2c1C(N)=O)-c1ccccc1-6)c1ccccc51)-c1ccccc1-4
• InChI: InChI=1S/C36H22N12O4/c37-25(49)19-20(26(38)50)22(28(40)52)24-23(21(19)27(39)51)35-46-33-17-11-5-3-9-15(17)31(44-33)42-29-13-7-1-2-8-14(13)30(41-29)43-32-16-10-4-6-12-18(16)34(45-32)47-36(24)48-35/h1-12H,(H2,37,49)(H2,38,50)(H2,39,51)(H2,40,52)(H2,41,42,43,44,45,46,47,48)
• InChIKey: NBXCGWLINWITNB-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 281.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.65
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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-5,6,7,8-tetracarboxamide?

The IUPAC name of 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-5,6,7,8-tetracarboxamide (CID 135625480) is 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-5,6,7,8-tetracarboxamide.

What is the SMILES notation for 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-5,6,7,8-tetracarboxamide?

The canonical SMILES for 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-5,6,7,8-tetracarboxamide is NC(=O)c1c(C(N)=O)c(C(N)=O)c2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c2c1C(N)=O)-c1ccccc1-6)c1ccccc51)-c1ccccc1-4.

What is the InChIKey of 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-5,6,7,8-tetracarboxamide?

The InChIKey is NBXCGWLINWITNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N12O4/c37-25(49)19-20(26(38)50)22(28(40)52)24-23(21(19)27(39)51)35-46-33-17-11-5-3-9-15(17)31(44-33)42-29-13-7-1-2-8-14(13)30(41-29)43-32-16-10-4-6-12-18(16)34(45-32)47-36(24)48-35/h1-12H,(H2,37,49)(H2,38,50)(H2,39,51)(H2,40,52)(H2,41,42,43,44,45,46,47,48).

What are the key properties of 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-5,6,7,8-tetracarboxamide?

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-5,6,7,8-tetracarboxamide has a molecular weight of 686.65 g/mol, XLogP of 3.26, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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-5,6,7,8-tetracarboxamide is sourced from PubChem (CID 135625480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).