copper 6-N,34-N-bis(4-methylphenyl)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene-6,34-disulfonamide

C46H30CuN10O4S2 — CID 59989783

About copper 6-N,34-N-bis(4-methylphenyl)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene-6,34-disulfonamide

copper 6-N,34-N-bis(4-methylphenyl)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene-6,34-disulfonamide (PubChem CID 59989783) has the molecular formula C46H30CuN10O4S2 and a molecular weight of 914.49 g/mol. Its IUPAC name is copper 6-N,34-N-bis(4-methylphenyl)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene-6,34-disulfonamide.

Molecular Properties

• Compound Name: copper 6-N,34-N-bis(4-methylphenyl)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene-6,34-disulfonamide
• PubChem CID: 59989783
• Molecular Formula: C46H30CuN10O4S2
• Molecular Weight: 914.49 g/mol
• Exact Mass: 913.12
• IUPAC Name: copper 6-N,34-N-bis(4-methylphenyl)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene-6,34-disulfonamide
• SMILES: Cc1ccc(NS(=O)(=O)c2ccc3c(c2)-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2cc(S(=O)(=O)Nc6ccc(C)cc6)ccc52)-c2ccccc2-4)c2ccccc32)cc1.[Cu+2]
• InChI: InChI=1S/C46H30N10O4S2.Cu/c1-25-11-15-27(16-12-25)55-61(57,58)29-19-21-35-37(23-29)45-52-43(35)50-41-33-9-5-3-7-31(33)39(48-41)47-40-32-8-4-6-10-34(32)42(49-40)51-44-36-22-20-30(24-38(36)46(53-44)54-45)62(59,60)56-28-17-13-26(2)14-18-28;/h3-24,55-56H,1-2H3;/q-2;+2
• InChIKey: QERMZVWQBWRHDK-UHFFFAOYSA-N
• XLogP: 8.34
• TPSA: 197.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.49
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of copper 6-N,34-N-bis(4-methylphenyl)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene-6,34-disulfonamide?

The IUPAC name of copper 6-N,34-N-bis(4-methylphenyl)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene-6,34-disulfonamide (CID 59989783) is copper 6-N,34-N-bis(4-methylphenyl)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene-6,34-disulfonamide.

What is the SMILES notation for copper 6-N,34-N-bis(4-methylphenyl)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene-6,34-disulfonamide?

The canonical SMILES for copper 6-N,34-N-bis(4-methylphenyl)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene-6,34-disulfonamide is Cc1ccc(NS(=O)(=O)c2ccc3c(c2)-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2cc(S(=O)(=O)Nc6ccc(C)cc6)ccc52)-c2ccccc2-4)c2ccccc32)cc1.[Cu+2].

What is the InChIKey of copper 6-N,34-N-bis(4-methylphenyl)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene-6,34-disulfonamide?

The InChIKey is QERMZVWQBWRHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N10O4S2.Cu/c1-25-11-15-27(16-12-25)55-61(57,58)29-19-21-35-37(23-29)45-52-43(35)50-41-33-9-5-3-7-31(33)39(48-41)47-40-32-8-4-6-10-34(32)42(49-40)51-44-36-22-20-30(24-38(36)46(53-44)54-45)62(59,60)56-28-17-13-26(2)14-18-28;/h3-24,55-56H,1-2H3;/q-2;+2.

What are the key properties of copper 6-N,34-N-bis(4-methylphenyl)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene-6,34-disulfonamide?

copper 6-N,34-N-bis(4-methylphenyl)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene-6,34-disulfonamide has a molecular weight of 914.49 g/mol, XLogP of 8.34, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for copper 6-N,34-N-bis(4-methylphenyl)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene-6,34-disulfonamide is sourced from PubChem (CID 59989783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).