4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(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(40),4(9),5,7,10,12(39),13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-icosaen-6-ylsulfonylamino)benzenesulfonic acid;copper

C41H23ClCuN14O5S2 — CID 143766308

About 4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(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(40),4(9),5,7,10,12(39),13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-icosaen-6-ylsulfonylamino)benzenesulfonic acid;copper

4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(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(40),4(9),5,7,10,12(39),13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-icosaen-6-ylsulfonylamino)benzenesulfonic acid;copper (PubChem CID 143766308) has the molecular formula C41H23ClCuN14O5S2 and a molecular weight of 954.86 g/mol. Its IUPAC name is 4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(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(40),4(9),5,7,10,12(39),13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-icosaen-6-ylsulfonylamino)benzenesulfonic acid;copper.

Molecular Properties

• Compound Name: 4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(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(40),4(9),5,7,10,12(39),13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-icosaen-6-ylsulfonylamino)benzenesulfonic acid;copper
• PubChem CID: 143766308
• Molecular Formula: C41H23ClCuN14O5S2
• Molecular Weight: 954.86 g/mol
• Exact Mass: 953.04
• IUPAC Name: 4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(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(40),4(9),5,7,10,12(39),13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-icosaen-6-ylsulfonylamino)benzenesulfonic acid;copper
• SMILES: Nc1nc(Cl)nc(Nc2ccc(S(=O)(=O)O)c(NS(=O)(=O)c3ccc4c(c3)C3=N/C4=N\C4=N/C(=N\C5=N/C(=N\C6=N/C(=N\3)c3ccccc36)c3ccccc35)c3ccccc34)c2)n1.[Cu]
• InChI: InChI=1S/C41H23ClN14O5S2.Cu/c42-39-53-40(43)55-41(54-39)44-19-13-16-30(63(59,60)61)29(17-19)56-62(57,58)20-14-15-27-28(18-20)38-51-36-26-12-6-5-11-25(26)34(49-36)47-32-22-8-2-1-7-21(22)31(45-32)46-33-23-9-3-4-10-24(23)35(48-33)50-37(27)52-38;/h1-18,56H,(H,59,60,61)(H3,43,44,53,54,55);/b46-31-,46-33-,47-32-,47-34-,50-35-,50-37-,51-36-,51-38-
• InChIKey: ZVTAIZUOTKGSQA-OYFZKYPESA-N
• XLogP: 5.04
• TPSA: 276.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	954.86
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(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(40),4(9),5,7,10,12(39),13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-icosaen-6-ylsulfonylamino)benzenesulfonic acid;copper?

The IUPAC name of 4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(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(40),4(9),5,7,10,12(39),13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-icosaen-6-ylsulfonylamino)benzenesulfonic acid;copper (CID 143766308) is 4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(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(40),4(9),5,7,10,12(39),13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-icosaen-6-ylsulfonylamino)benzenesulfonic acid;copper.

What is the SMILES notation for 4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(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(40),4(9),5,7,10,12(39),13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-icosaen-6-ylsulfonylamino)benzenesulfonic acid;copper?

The canonical SMILES for 4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(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(40),4(9),5,7,10,12(39),13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-icosaen-6-ylsulfonylamino)benzenesulfonic acid;copper is Nc1nc(Cl)nc(Nc2ccc(S(=O)(=O)O)c(NS(=O)(=O)c3ccc4c(c3)C3=N/C4=N\C4=N/C(=N\C5=N/C(=N\C6=N/C(=N\3)c3ccccc36)c3ccccc35)c3ccccc34)c2)n1.[Cu].

What is the InChIKey of 4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(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(40),4(9),5,7,10,12(39),13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-icosaen-6-ylsulfonylamino)benzenesulfonic acid;copper?

The InChIKey is ZVTAIZUOTKGSQA-OYFZKYPESA-N. The full InChI is InChI=1S/C41H23ClN14O5S2.Cu/c42-39-53-40(43)55-41(54-39)44-19-13-16-30(63(59,60)61)29(17-19)56-62(57,58)20-14-15-27-28(18-20)38-51-36-26-12-6-5-11-25(26)34(49-36)47-32-22-8-2-1-7-21(22)31(45-32)46-33-23-9-3-4-10-24(23)35(48-33)50-37(27)52-38;/h1-18,56H,(H,59,60,61)(H3,43,44,53,54,55);/b46-31-,46-33-,47-32-,47-34-,50-35-,50-37-,51-36-,51-38-;.

What are the key properties of 4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(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(40),4(9),5,7,10,12(39),13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-icosaen-6-ylsulfonylamino)benzenesulfonic acid;copper?

4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(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(40),4(9),5,7,10,12(39),13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-icosaen-6-ylsulfonylamino)benzenesulfonic acid;copper has a molecular weight of 954.86 g/mol, XLogP of 5.04, 6 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(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(40),4(9),5,7,10,12(39),13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-icosaen-6-ylsulfonylamino)benzenesulfonic acid;copper is sourced from PubChem (CID 143766308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).