copper(1+);6-(5,6-dichlorotriazin-4-yl)-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-sulfonamide

C35H18Cl2CuN12O2S+ — CID 135795170

About copper(1+);6-(5,6-dichlorotriazin-4-yl)-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-sulfonamide

copper(1+);6-(5,6-dichlorotriazin-4-yl)-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-sulfonamide (PubChem CID 135795170) has the molecular formula C35H18Cl2CuN12O2S+ and a molecular weight of 805.13 g/mol. Its IUPAC name is copper(1+);6-(5,6-dichlorotriazin-4-yl)-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-sulfonamide.

Molecular Properties

• Compound Name: copper(1+);6-(5,6-dichlorotriazin-4-yl)-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-sulfonamide
• PubChem CID: 135795170
• Molecular Formula: C35H18Cl2CuN12O2S+
• Molecular Weight: 805.13 g/mol
• Exact Mass: 803.01
• IUPAC Name: copper(1+);6-(5,6-dichlorotriazin-4-yl)-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-sulfonamide
• SMILES: NS(=O)(=O)c1c(-c2nnnc(Cl)c2Cl)ccc2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c12)-c1ccccc1-6)c1ccccc51)-c1ccccc1-4.[Cu+]
• InChI: InChI=1S/C35H18Cl2N12O2S.Cu/c36-24-25(47-49-48-27(24)37)22-14-13-21-23(26(22)52(38,50)51)35-45-33-20-12-6-5-11-19(20)31(43-33)41-29-16-8-2-1-7-15(16)28(39-29)40-30-17-9-3-4-10-18(17)32(42-30)44-34(21)46-35;/h1-14H,(H2,38,50,51)(H2,39,40,41,42,43,44,45,46);/q;+1
• InChIKey: GTBIPUYNBGRNGW-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 207.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.13
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of copper(1+);6-(5,6-dichlorotriazin-4-yl)-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-sulfonamide?

The IUPAC name of copper(1+);6-(5,6-dichlorotriazin-4-yl)-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-sulfonamide (CID 135795170) is copper(1+);6-(5,6-dichlorotriazin-4-yl)-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-sulfonamide.

What is the SMILES notation for copper(1+);6-(5,6-dichlorotriazin-4-yl)-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-sulfonamide?

The canonical SMILES for copper(1+);6-(5,6-dichlorotriazin-4-yl)-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-sulfonamide is NS(=O)(=O)c1c(-c2nnnc(Cl)c2Cl)ccc2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c12)-c1ccccc1-6)c1ccccc51)-c1ccccc1-4.[Cu+].

What is the InChIKey of copper(1+);6-(5,6-dichlorotriazin-4-yl)-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-sulfonamide?

The InChIKey is GTBIPUYNBGRNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H18Cl2N12O2S.Cu/c36-24-25(47-49-48-27(24)37)22-14-13-21-23(26(22)52(38,50)51)35-45-33-20-12-6-5-11-19(20)31(43-33)41-29-16-8-2-1-7-15(16)28(39-29)40-30-17-9-3-4-10-18(17)32(42-30)44-34(21)46-35;/h1-14H,(H2,38,50,51)(H2,39,40,41,42,43,44,45,46);/q;+1.

What are the key properties of copper(1+);6-(5,6-dichlorotriazin-4-yl)-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-sulfonamide?

copper(1+);6-(5,6-dichlorotriazin-4-yl)-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-sulfonamide has a molecular weight of 805.13 g/mol, XLogP of 6.67, 2 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for copper(1+);6-(5,6-dichlorotriazin-4-yl)-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-sulfonamide is sourced from PubChem (CID 135795170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).