copper;tetrakis(2-carbamoylbenzenesulfonic acid);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),31,33,35-nonadecaene

C60H44CuN12O16S4 — CID 173267270

IUPACcopper;tetrakis(2-carbamoylbenzenesulfonic acid);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),31,33,35-nonadecaene
SMILESNC(=O)c1ccccc1S(=O)(=O)O.NC(=O)c1ccccc1S(=O)(=O)O.NC(=O)c1ccccc1S(=O)(=O)O.NC(=O)c1ccccc1S(=O)(=O)O.[Cu+2].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
InChIInChI=1S/C32H16N8.4C7H7NO4S.Cu/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;4*8-7(9)5-3-1-2-4-6(5)13(10,11)12;/h1-16H;4*1-4H,(H2,8,9)(H,10,11,12);/q-2;;;;;+2
InChIKeyRVQXNVKTBVVZFA-UHFFFAOYSA-N
MW1380.89 g/mol
LogP6.25
Rot. Bonds8

About copper;tetrakis(2-carbamoylbenzenesulfonic acid);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),31,33,35-nonadecaene

copper;tetrakis(2-carbamoylbenzenesulfonic acid);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),31,33,35-nonadecaene (PubChem CID 173267270) has the molecular formula C60H44CuN12O16S4 and a molecular weight of 1380.89 g/mol. Its IUPAC name is copper;tetrakis(2-carbamoylbenzenesulfonic acid);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),31,33,35-nonadecaene.

Molecular Properties

Compound Namecopper;tetrakis(2-carbamoylbenzenesulfonic acid);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),31,33,35-nonadecaene
PubChem CID173267270
Molecular FormulaC60H44CuN12O16S4
Molecular Weight1380.89 g/mol
Exact Mass1379.12
IUPAC Namecopper;tetrakis(2-carbamoylbenzenesulfonic acid);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),31,33,35-nonadecaene
SMILESNC(=O)c1ccccc1S(=O)(=O)O.NC(=O)c1ccccc1S(=O)(=O)O.NC(=O)c1ccccc1S(=O)(=O)O.NC(=O)c1ccccc1S(=O)(=O)O.[Cu+2].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
InChIInChI=1S/C32H16N8.4C7H7NO4S.Cu/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;4*8-7(9)5-3-1-2-4-6(5)13(10,11)12;/h1-16H;4*1-4H,(H2,8,9)(H,10,11,12);/q-2;;;;;+2
InChIKeyRVQXNVKTBVVZFA-UHFFFAOYSA-N
XLogP6.25
TPSA495.38 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001380.89
LogP ≤ 56.25
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze copper;tetrakis(2-carbamoylbenzenesulfonic acid);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),31,33,35-nonadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of copper;tetrakis(2-carbamoylbenzenesulfonic acid);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),31,33,35-nonadecaene?
The IUPAC name of copper;tetrakis(2-carbamoylbenzenesulfonic acid);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),31,33,35-nonadecaene (CID 173267270) is copper;tetrakis(2-carbamoylbenzenesulfonic acid);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),31,33,35-nonadecaene.
What is the SMILES notation for copper;tetrakis(2-carbamoylbenzenesulfonic acid);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),31,33,35-nonadecaene?
The canonical SMILES for copper;tetrakis(2-carbamoylbenzenesulfonic acid);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),31,33,35-nonadecaene is NC(=O)c1ccccc1S(=O)(=O)O.NC(=O)c1ccccc1S(=O)(=O)O.NC(=O)c1ccccc1S(=O)(=O)O.NC(=O)c1ccccc1S(=O)(=O)O.[Cu+2].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.
What is the InChIKey of copper;tetrakis(2-carbamoylbenzenesulfonic acid);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),31,33,35-nonadecaene?
The InChIKey is RVQXNVKTBVVZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H16N8.4C7H7NO4S.Cu/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;4*8-7(9)5-3-1-2-4-6(5)13(10,11)12;/h1-16H;4*1-4H,(H2,8,9)(H,10,11,12);/q-2;;;;;+2.
What are the key properties of copper;tetrakis(2-carbamoylbenzenesulfonic acid);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),31,33,35-nonadecaene?
copper;tetrakis(2-carbamoylbenzenesulfonic acid);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),31,33,35-nonadecaene has a molecular weight of 1380.89 g/mol, XLogP of 6.25, 8 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for copper;tetrakis(2-carbamoylbenzenesulfonic acid);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),31,33,35-nonadecaene is sourced from PubChem (CID 173267270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).