cobalt(2+);6-N,6-N,15-N,15-N,25-N,25-N,34-N,34-N-octamethyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetramine

C40H36CoN12 — CID 134989588

About cobalt(2+);6-N,6-N,15-N,15-N,25-N,25-N,34-N,34-N-octamethyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetramine

cobalt(2+);6-N,6-N,15-N,15-N,25-N,25-N,34-N,34-N-octamethyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetramine (PubChem CID 134989588) has the molecular formula C40H36CoN12 and a molecular weight of 743.75 g/mol. Its IUPAC name is cobalt(2+);6-N,6-N,15-N,15-N,25-N,25-N,34-N,34-N-octamethyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetramine.

Molecular Properties

• Compound Name: cobalt(2+);6-N,6-N,15-N,15-N,25-N,25-N,34-N,34-N-octamethyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetramine
• PubChem CID: 134989588
• Molecular Formula: C40H36CoN12
• Molecular Weight: 743.75 g/mol
• Exact Mass: 743.25
• IUPAC Name: cobalt(2+);6-N,6-N,15-N,15-N,25-N,25-N,34-N,34-N-octamethyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetramine
• SMILES: CN(C)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(N(C)C)cc41)-c1cc(N(C)C)ccc1-3)c1cc(N(C)C)ccc21.[Co+2]
• InChI: InChI=1S/C40H36N12.Co/c1-49(2)21-9-13-25-29(17-21)37-42-33(25)41-34-26-14-10-22(50(3)4)18-30(26)38(43-34)45-36-28-16-12-24(52(7)8)20-32(28)40(47-36)48-39-31-19-23(51(5)6)11-15-27(31)35(44-37)46-39;/h9-20H,1-8H3;/q-2;+2
• InChIKey: LURWEJPSLNGLEL-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 118.50 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.75
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of cobalt(2+);6-N,6-N,15-N,15-N,25-N,25-N,34-N,34-N-octamethyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetramine?

The IUPAC name of cobalt(2+);6-N,6-N,15-N,15-N,25-N,25-N,34-N,34-N-octamethyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetramine (CID 134989588) is cobalt(2+);6-N,6-N,15-N,15-N,25-N,25-N,34-N,34-N-octamethyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetramine.

What is the SMILES notation for cobalt(2+);6-N,6-N,15-N,15-N,25-N,25-N,34-N,34-N-octamethyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetramine?

The canonical SMILES for cobalt(2+);6-N,6-N,15-N,15-N,25-N,25-N,34-N,34-N-octamethyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetramine is CN(C)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(N(C)C)cc41)-c1cc(N(C)C)ccc1-3)c1cc(N(C)C)ccc21.[Co+2].

What is the InChIKey of cobalt(2+);6-N,6-N,15-N,15-N,25-N,25-N,34-N,34-N-octamethyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetramine?

The InChIKey is LURWEJPSLNGLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N12.Co/c1-49(2)21-9-13-25-29(17-21)37-42-33(25)41-34-26-14-10-22(50(3)4)18-30(26)38(43-34)45-36-28-16-12-24(52(7)8)20-32(28)40(47-36)48-39-31-19-23(51(5)6)11-15-27(31)35(44-37)46-39;/h9-20H,1-8H3;/q-2;+2.

What are the key properties of cobalt(2+);6-N,6-N,15-N,15-N,25-N,25-N,34-N,34-N-octamethyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetramine?

cobalt(2+);6-N,6-N,15-N,15-N,25-N,25-N,34-N,34-N-octamethyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetramine has a molecular weight of 743.75 g/mol, XLogP of 6.39, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for cobalt(2+);6-N,6-N,15-N,15-N,25-N,25-N,34-N,34-N-octamethyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetramine is sourced from PubChem (CID 134989588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).