tetrasodium;4-[2,7,17-tris(4-sulfonatophenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-12-yl]benzenesulfonate

C44H26N4Na4O12S4 — CID 135981337

IUPACtetrasodium;4-[2,7,17-tris(4-sulfonatophenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-12-yl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(-c2c3cc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[nH]5)C=C4)N=C3)cc1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C44H30N4O12S4.4Na/c49-61(50,51)30-9-1-25(2-10-30)41-29-23-40(45-24-29)44(28-7-15-33(16-8-28)64(58,59)60)39-22-21-38(48-39)43(27-5-13-32(14-6-27)63(55,56)57)37-20-19-36(47-37)42(35-18-17-34(41)46-35)26-3-11-31(12-4-26)62(52,53)54;;;;/h1-24,46,48H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);;;;/q;4*+1/p-4/b41-29+,41-34-,42-35-,42-36-,43-37-,43-38-,44-39-,44-40+;;;;
InChIKeyYPCAPQMDCFGPIJ-QSENEXOHSA-J
MW1022.94 g/mol
LogP-4.86
Rot. Bonds8

About tetrasodium;4-[2,7,17-tris(4-sulfonatophenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-12-yl]benzenesulfonate

tetrasodium;4-[2,7,17-tris(4-sulfonatophenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-12-yl]benzenesulfonate (PubChem CID 135981337) has the molecular formula C44H26N4Na4O12S4 and a molecular weight of 1022.94 g/mol. Its IUPAC name is tetrasodium;4-[2,7,17-tris(4-sulfonatophenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-12-yl]benzenesulfonate.

Molecular Properties

Compound Nametetrasodium;4-[2,7,17-tris(4-sulfonatophenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-12-yl]benzenesulfonate
PubChem CID135981337
Molecular FormulaC44H26N4Na4O12S4
Molecular Weight1022.94 g/mol
Exact Mass1022.00
IUPAC Nametetrasodium;4-[2,7,17-tris(4-sulfonatophenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-12-yl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(-c2c3cc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[nH]5)C=C4)N=C3)cc1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C44H30N4O12S4.4Na/c49-61(50,51)30-9-1-25(2-10-30)41-29-23-40(45-24-29)44(28-7-15-33(16-8-28)64(58,59)60)39-22-21-38(48-39)43(27-5-13-32(14-6-27)63(55,56)57)37-20-19-36(47-37)42(35-18-17-34(41)46-35)26-3-11-31(12-4-26)62(52,53)54;;;;/h1-24,46,48H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);;;;/q;4*+1/p-4/b41-29+,41-34-,42-35-,42-36-,43-37-,43-38-,44-39-,44-40+;;;;
InChIKeyYPCAPQMDCFGPIJ-QSENEXOHSA-J
XLogP-4.86
TPSA285.63 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001022.94
LogP ≤ 5-4.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tetrasodium;4-[2,7,17-tris(4-sulfonatophenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-12-yl]benzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetrasodium;4-[2,7,17-tris(4-sulfonatophenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-12-yl]benzenesulfonate?
The IUPAC name of tetrasodium;4-[2,7,17-tris(4-sulfonatophenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-12-yl]benzenesulfonate (CID 135981337) is tetrasodium;4-[2,7,17-tris(4-sulfonatophenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-12-yl]benzenesulfonate.
What is the SMILES notation for tetrasodium;4-[2,7,17-tris(4-sulfonatophenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-12-yl]benzenesulfonate?
The canonical SMILES for tetrasodium;4-[2,7,17-tris(4-sulfonatophenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-12-yl]benzenesulfonate is O=S(=O)([O-])c1ccc(-c2c3cc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[nH]5)C=C4)N=C3)cc1.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;4-[2,7,17-tris(4-sulfonatophenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-12-yl]benzenesulfonate?
The InChIKey is YPCAPQMDCFGPIJ-QSENEXOHSA-J. The full InChI is InChI=1S/C44H30N4O12S4.4Na/c49-61(50,51)30-9-1-25(2-10-30)41-29-23-40(45-24-29)44(28-7-15-33(16-8-28)64(58,59)60)39-22-21-38(48-39)43(27-5-13-32(14-6-27)63(55,56)57)37-20-19-36(47-37)42(35-18-17-34(41)46-35)26-3-11-31(12-4-26)62(52,53)54;;;;/h1-24,46,48H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);;;;/q;4*+1/p-4/b41-29+,41-34-,42-35-,42-36-,43-37-,43-38-,44-39-,44-40+;;;;.
What are the key properties of tetrasodium;4-[2,7,17-tris(4-sulfonatophenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-12-yl]benzenesulfonate?
tetrasodium;4-[2,7,17-tris(4-sulfonatophenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-12-yl]benzenesulfonate has a molecular weight of 1022.94 g/mol, XLogP of -4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;4-[2,7,17-tris(4-sulfonatophenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-12-yl]benzenesulfonate is sourced from PubChem (CID 135981337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).