copper 5,14-bis(butan-2-ylsulfonyl)-23,32-bis(2-methylbutyl)-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),20,22,24,26,28,30(37),31,33,35-nonadecaene

C50H52CuN8O4S2 — CID 58091959

About copper 5,14-bis(butan-2-ylsulfonyl)-23,32-bis(2-methylbutyl)-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),20,22,24,26,28,30(37),31,33,35-nonadecaene

copper 5,14-bis(butan-2-ylsulfonyl)-23,32-bis(2-methylbutyl)-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),20,22,24,26,28,30(37),31,33,35-nonadecaene (PubChem CID 58091959) has the molecular formula C50H52CuN8O4S2 and a molecular weight of 956.70 g/mol. Its IUPAC name is copper 5,14-bis(butan-2-ylsulfonyl)-23,32-bis(2-methylbutyl)-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),20,22,24,26,28,30(37),31,33,35-nonadecaene.

Molecular Properties

• Compound Name: copper 5,14-bis(butan-2-ylsulfonyl)-23,32-bis(2-methylbutyl)-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),20,22,24,26,28,30(37),31,33,35-nonadecaene
• PubChem CID: 58091959
• Molecular Formula: C50H52CuN8O4S2
• Molecular Weight: 956.70 g/mol
• Exact Mass: 955.28
• IUPAC Name: copper 5,14-bis(butan-2-ylsulfonyl)-23,32-bis(2-methylbutyl)-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),20,22,24,26,28,30(37),31,33,35-nonadecaene
• SMILES: CCC(C)Cc1cccc2c1-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cccc(CC(C)CC)c41)-c1cccc(S(=O)(=O)C(C)CC)c1-3)c1cccc(S(=O)(=O)C(C)CC)c21.[Cu+2]
• InChI: InChI=1S/C50H52N8O4S2.Cu/c1-9-27(5)25-31-17-13-19-33-39(31)48-52-43(33)51-47-40-32(26-28(6)10-2)18-14-20-34(40)44(53-47)55-49-42-36(22-16-24-38(42)64(61,62)30(8)12-4)46(57-49)58-50-41-35(45(54-48)56-50)21-15-23-37(41)63(59,60)29(7)11-3;/h13-24,27-30H,9-12,25-26H2,1-8H3;/q-2;+2
• InChIKey: OZPQZUHASXFKKH-UHFFFAOYSA-N
• XLogP: 10.45
• TPSA: 173.82 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	956.70
LogP ≤ 5	10.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of copper 5,14-bis(butan-2-ylsulfonyl)-23,32-bis(2-methylbutyl)-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),20,22,24,26,28,30(37),31,33,35-nonadecaene?

The IUPAC name of copper 5,14-bis(butan-2-ylsulfonyl)-23,32-bis(2-methylbutyl)-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),20,22,24,26,28,30(37),31,33,35-nonadecaene (CID 58091959) is copper 5,14-bis(butan-2-ylsulfonyl)-23,32-bis(2-methylbutyl)-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),20,22,24,26,28,30(37),31,33,35-nonadecaene.

What is the SMILES notation for copper 5,14-bis(butan-2-ylsulfonyl)-23,32-bis(2-methylbutyl)-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),20,22,24,26,28,30(37),31,33,35-nonadecaene?

The canonical SMILES for copper 5,14-bis(butan-2-ylsulfonyl)-23,32-bis(2-methylbutyl)-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),20,22,24,26,28,30(37),31,33,35-nonadecaene is CCC(C)Cc1cccc2c1-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cccc(CC(C)CC)c41)-c1cccc(S(=O)(=O)C(C)CC)c1-3)c1cccc(S(=O)(=O)C(C)CC)c21.[Cu+2].

What is the InChIKey of copper 5,14-bis(butan-2-ylsulfonyl)-23,32-bis(2-methylbutyl)-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),20,22,24,26,28,30(37),31,33,35-nonadecaene?

The InChIKey is OZPQZUHASXFKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H52N8O4S2.Cu/c1-9-27(5)25-31-17-13-19-33-39(31)48-52-43(33)51-47-40-32(26-28(6)10-2)18-14-20-34(40)44(53-47)55-49-42-36(22-16-24-38(42)64(61,62)30(8)12-4)46(57-49)58-50-41-35(45(54-48)56-50)21-15-23-37(41)63(59,60)29(7)11-3;/h13-24,27-30H,9-12,25-26H2,1-8H3;/q-2;+2.

What are the key properties of copper 5,14-bis(butan-2-ylsulfonyl)-23,32-bis(2-methylbutyl)-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),20,22,24,26,28,30(37),31,33,35-nonadecaene?

copper 5,14-bis(butan-2-ylsulfonyl)-23,32-bis(2-methylbutyl)-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),20,22,24,26,28,30(37),31,33,35-nonadecaene has a molecular weight of 956.70 g/mol, XLogP of 10.45, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for copper 5,14-bis(butan-2-ylsulfonyl)-23,32-bis(2-methylbutyl)-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),20,22,24,26,28,30(37),31,33,35-nonadecaene is sourced from PubChem (CID 58091959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).