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-tetrasulfonamide;oxovanadium(2+)

C40H36N12O9S4V — CID 134989145

About 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-tetrasulfonamide;oxovanadium(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-tetrasulfonamide;oxovanadium(2+) (PubChem CID 134989145) has the molecular formula C40H36N12O9S4V and a molecular weight of 1008.01 g/mol. Its IUPAC name is 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-tetrasulfonamide;oxovanadium(2+).

Molecular Properties

• Compound Name: 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-tetrasulfonamide;oxovanadium(2+)
• PubChem CID: 134989145
• Molecular Formula: C40H36N12O9S4V
• Molecular Weight: 1008.01 g/mol
• Exact Mass: 1007.11
• IUPAC Name: 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-tetrasulfonamide;oxovanadium(2+)
• SMILES: CN(C)S(=O)(=O)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(S(=O)(=O)N(C)C)cc41)-c1cc(S(=O)(=O)N(C)C)ccc1-3)c1cc(S(=O)(=O)N(C)C)ccc21.O=[V+2]
• InChI: InChI=1S/C40H36N12O8S4.O.V/c1-49(2)61(53,54)21-9-13-25-29(17-21)37-42-33(25)41-34-26-14-10-22(62(55,56)50(3)4)18-30(26)38(43-34)45-36-28-16-12-24(64(59,60)52(7)8)20-32(28)40(47-36)48-39-31-19-23(63(57,58)51(5)6)11-15-27(31)35(44-37)46-39;;/h9-20H,1-8H3;;/q-2;;+2
• InChIKey: XNESNJZWILJYDJ-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 272.13 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1008.01
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 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-tetrasulfonamide;oxovanadium(2+)?

The IUPAC name of 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-tetrasulfonamide;oxovanadium(2+) (CID 134989145) is 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-tetrasulfonamide;oxovanadium(2+).

What is the SMILES notation for 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-tetrasulfonamide;oxovanadium(2+)?

The canonical SMILES for 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-tetrasulfonamide;oxovanadium(2+) is CN(C)S(=O)(=O)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(S(=O)(=O)N(C)C)cc41)-c1cc(S(=O)(=O)N(C)C)ccc1-3)c1cc(S(=O)(=O)N(C)C)ccc21.O=[V+2].

What is the InChIKey of 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-tetrasulfonamide;oxovanadium(2+)?

The InChIKey is XNESNJZWILJYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N12O8S4.O.V/c1-49(2)61(53,54)21-9-13-25-29(17-21)37-42-33(25)41-34-26-14-10-22(62(55,56)50(3)4)18-30(26)38(43-34)45-36-28-16-12-24(64(59,60)52(7)8)20-32(28)40(47-36)48-39-31-19-23(63(57,58)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 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-tetrasulfonamide;oxovanadium(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-tetrasulfonamide;oxovanadium(2+) has a molecular weight of 1008.01 g/mol, XLogP of 3.01, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 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-tetrasulfonamide;oxovanadium(2+) is sourced from PubChem (CID 134989145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).