trisodium;zinc;34-hex-1-ynyl-2,11,20,29,41,43-hexaza-42,44-diazanidadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4(9),5,7,10,12(43),13(18),14,16,19,21,23,25,27,29,31(40),32,34,36,38-henicosaene-7,15,24-trisulfonate

C42H23N8Na3O9S3Zn — CID 44596161

About trisodium;zinc;34-hex-1-ynyl-2,11,20,29,41,43-hexaza-42,44-diazanidadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4(9),5,7,10,12(43),13(18),14,16,19,21,23,25,27,29,31(40),32,34,36,38-henicosaene-7,15,24-trisulfonate

trisodium;zinc;34-hex-1-ynyl-2,11,20,29,41,43-hexaza-42,44-diazanidadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4(9),5,7,10,12(43),13(18),14,16,19,21,23,25,27,29,31(40),32,34,36,38-henicosaene-7,15,24-trisulfonate (PubChem CID 44596161) has the molecular formula C42H23N8Na3O9S3Zn and a molecular weight of 1014.25 g/mol. Its IUPAC name is trisodium;zinc;34-hex-1-ynyl-2,11,20,29,41,43-hexaza-42,44-diazanidadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4(9),5,7,10,12(43),13(18),14,16,19,21,23,25,27,29,31(40),32,34,36,38-henicosaene-7,15,24-trisulfonate.

Molecular Properties

• Compound Name: trisodium;zinc;34-hex-1-ynyl-2,11,20,29,41,43-hexaza-42,44-diazanidadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4(9),5,7,10,12(43),13(18),14,16,19,21,23,25,27,29,31(40),32,34,36,38-henicosaene-7,15,24-trisulfonate
• PubChem CID: 44596161
• Molecular Formula: C42H23N8Na3O9S3Zn
• Molecular Weight: 1014.25 g/mol
• Exact Mass: 1011.97
• IUPAC Name: trisodium;zinc;34-hex-1-ynyl-2,11,20,29,41,43-hexaza-42,44-diazanidadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4(9),5,7,10,12(43),13(18),14,16,19,21,23,25,27,29,31(40),32,34,36,38-henicosaene-7,15,24-trisulfonate
• SMILES: CCCCC#Cc1cccc2cc3c(cc12)-c1nc-3nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(S(=O)(=O)[O-])cc41)-c1ccc(S(=O)(=O)[O-])cc1-3)c1cc(S(=O)(=O)[O-])ccc21.[Na+].[Na+].[Na+].[Zn+2]
• InChI: InChI=1S/C42H26N8O9S3.3Na.Zn/c1-2-3-4-5-7-21-8-6-9-22-16-30-34(20-29(21)22)42-48-37-26-13-10-23(60(51,52)53)17-31(26)39(45-37)44-36-28-15-12-25(62(57,58)59)19-33(28)41(47-36)50-40-32-18-24(61(54,55)56)11-14-27(32)35(46-40)43-38(30)49-42;;;;/h6,8-20H,2-4H2,1H3,(H3-2,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59);;;;/q-2;3*+1;+2/p-3
• InChIKey: FYQZXRQSXNNFAZ-UHFFFAOYSA-K
• XLogP: -3.46
• TPSA: 277.14 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1014.25
LogP ≤ 5	-3.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trisodium;zinc;34-hex-1-ynyl-2,11,20,29,41,43-hexaza-42,44-diazanidadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4(9),5,7,10,12(43),13(18),14,16,19,21,23,25,27,29,31(40),32,34,36,38-henicosaene-7,15,24-trisulfonate?

The IUPAC name of trisodium;zinc;34-hex-1-ynyl-2,11,20,29,41,43-hexaza-42,44-diazanidadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4(9),5,7,10,12(43),13(18),14,16,19,21,23,25,27,29,31(40),32,34,36,38-henicosaene-7,15,24-trisulfonate (CID 44596161) is trisodium;zinc;34-hex-1-ynyl-2,11,20,29,41,43-hexaza-42,44-diazanidadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4(9),5,7,10,12(43),13(18),14,16,19,21,23,25,27,29,31(40),32,34,36,38-henicosaene-7,15,24-trisulfonate.

What is the SMILES notation for trisodium;zinc;34-hex-1-ynyl-2,11,20,29,41,43-hexaza-42,44-diazanidadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4(9),5,7,10,12(43),13(18),14,16,19,21,23,25,27,29,31(40),32,34,36,38-henicosaene-7,15,24-trisulfonate?

The canonical SMILES for trisodium;zinc;34-hex-1-ynyl-2,11,20,29,41,43-hexaza-42,44-diazanidadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4(9),5,7,10,12(43),13(18),14,16,19,21,23,25,27,29,31(40),32,34,36,38-henicosaene-7,15,24-trisulfonate is CCCCC#Cc1cccc2cc3c(cc12)-c1nc-3nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(S(=O)(=O)[O-])cc41)-c1ccc(S(=O)(=O)[O-])cc1-3)c1cc(S(=O)(=O)[O-])ccc21.[Na+].[Na+].[Na+].[Zn+2].

What is the InChIKey of trisodium;zinc;34-hex-1-ynyl-2,11,20,29,41,43-hexaza-42,44-diazanidadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4(9),5,7,10,12(43),13(18),14,16,19,21,23,25,27,29,31(40),32,34,36,38-henicosaene-7,15,24-trisulfonate?

The InChIKey is FYQZXRQSXNNFAZ-UHFFFAOYSA-K. The full InChI is InChI=1S/C42H26N8O9S3.3Na.Zn/c1-2-3-4-5-7-21-8-6-9-22-16-30-34(20-29(21)22)42-48-37-26-13-10-23(60(51,52)53)17-31(26)39(45-37)44-36-28-15-12-25(62(57,58)59)19-33(28)41(47-36)50-40-32-18-24(61(54,55)56)11-14-27(32)35(46-40)43-38(30)49-42;;;;/h6,8-20H,2-4H2,1H3,(H3-2,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59);;;;/q-2;3*+1;+2/p-3.

What are the key properties of trisodium;zinc;34-hex-1-ynyl-2,11,20,29,41,43-hexaza-42,44-diazanidadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4(9),5,7,10,12(43),13(18),14,16,19,21,23,25,27,29,31(40),32,34,36,38-henicosaene-7,15,24-trisulfonate?

trisodium;zinc;34-hex-1-ynyl-2,11,20,29,41,43-hexaza-42,44-diazanidadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4(9),5,7,10,12(43),13(18),14,16,19,21,23,25,27,29,31(40),32,34,36,38-henicosaene-7,15,24-trisulfonate has a molecular weight of 1014.25 g/mol, XLogP of -3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;zinc;34-hex-1-ynyl-2,11,20,29,41,43-hexaza-42,44-diazanidadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4(9),5,7,10,12(43),13(18),14,16,19,21,23,25,27,29,31(40),32,34,36,38-henicosaene-7,15,24-trisulfonate is sourced from PubChem (CID 44596161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).