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-tetracarbonitrile

C36H14N12 — CID 135795651

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-tetracarbonitrile

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-tetracarbonitrile (PubChem CID 135795651) has the molecular formula C36H14N12 and a molecular weight of 614.59 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-tetracarbonitrile.

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-tetracarbonitrile
• PubChem CID: 135795651
• Molecular Formula: C36H14N12
• Molecular Weight: 614.59 g/mol
• Exact Mass: 614.15
• 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-tetracarbonitrile
• SMILES: N#Cc1c(C#N)c(C#N)c2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c2c1C#N)-c1ccccc1-6)c1ccccc51)-c1ccccc1-4
• InChI: InChI=1S/C36H14N12/c37-13-23-24(14-38)26(16-40)28-27(25(23)15-39)35-46-33-21-11-5-3-9-19(21)31(44-33)42-29-17-7-1-2-8-18(17)30(41-29)43-32-20-10-4-6-12-22(20)34(45-32)47-36(28)48-35/h1-12H,(H2,41,42,43,44,45,46,47,48)
• InChIKey: WKHFFJUVMSAPHN-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 204.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.59
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
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-tetracarbonitrile?

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-tetracarbonitrile (CID 135795651) 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-tetracarbonitrile.

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-tetracarbonitrile?

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-tetracarbonitrile is N#Cc1c(C#N)c(C#N)c2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c2c1C#N)-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-tetracarbonitrile?

The InChIKey is WKHFFJUVMSAPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H14N12/c37-13-23-24(14-38)26(16-40)28-27(25(23)15-39)35-46-33-21-11-5-3-9-19(21)31(44-33)42-29-17-7-1-2-8-18(17)30(41-29)43-32-20-10-4-6-12-22(20)34(45-32)47-36(28)48-35/h1-12H,(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-tetracarbonitrile?

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-tetracarbonitrile has a molecular weight of 614.59 g/mol, XLogP of 6.36, 0 rotatable bonds, 2 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-tetracarbonitrile is sourced from PubChem (CID 135795651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).