copper(1+);5,6-dinitro-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

C32H16CuN10O4+ — CID 135623174

About copper(1+);5,6-dinitro-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

copper(1+);5,6-dinitro-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 (PubChem CID 135623174) has the molecular formula C32H16CuN10O4+ and a molecular weight of 668.09 g/mol. Its IUPAC name is copper(1+);5,6-dinitro-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.

Molecular Properties

• Compound Name: copper(1+);5,6-dinitro-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
• PubChem CID: 135623174
• Molecular Formula: C32H16CuN10O4+
• Molecular Weight: 668.09 g/mol
• Exact Mass: 667.06
• IUPAC Name: copper(1+);5,6-dinitro-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
• SMILES: O=[N+]([O-])c1ccc2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c2c1[N+](=O)[O-])-c1ccccc1-6)c1ccccc51)-c1ccccc1-4.[Cu+]
• InChI: InChI=1S/C32H16N10O4.Cu/c43-41(44)22-14-13-21-23(24(22)42(45)46)32-39-30-20-12-6-5-11-19(20)28(37-30)35-26-16-8-2-1-7-15(16)25(33-26)34-27-17-9-3-4-10-18(17)29(36-27)38-31(21)40-32;/h1-14H,(H2,33,34,35,36,37,38,39,40);/q;+1
• InChIKey: CGWMUWZJHHMTNK-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 195.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.09
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of copper(1+);5,6-dinitro-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?

The IUPAC name of copper(1+);5,6-dinitro-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 (CID 135623174) is copper(1+);5,6-dinitro-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.

What is the SMILES notation for copper(1+);5,6-dinitro-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?

The canonical SMILES for copper(1+);5,6-dinitro-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 is O=[N+]([O-])c1ccc2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c2c1[N+](=O)[O-])-c1ccccc1-6)c1ccccc51)-c1ccccc1-4.[Cu+].

What is the InChIKey of copper(1+);5,6-dinitro-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?

The InChIKey is CGWMUWZJHHMTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H16N10O4.Cu/c43-41(44)22-14-13-21-23(24(22)42(45)46)32-39-30-20-12-6-5-11-19(20)28(37-30)35-26-16-8-2-1-7-15(16)25(33-26)34-27-17-9-3-4-10-18(17)29(36-27)38-31(21)40-32;/h1-14H,(H2,33,34,35,36,37,38,39,40);/q;+1.

What are the key properties of copper(1+);5,6-dinitro-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?

copper(1+);5,6-dinitro-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 has a molecular weight of 668.09 g/mol, XLogP of 6.68, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for copper(1+);5,6-dinitro-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 is sourced from PubChem (CID 135623174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).