tetrasodium;4-[10,15,20-tris(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate;dodecahydrate

C44H50N4Na4O24S4 — CID 135742710

IUPACtetrasodium;4-[10,15,20-tris(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate;dodecahydrate
SMILESO.O.O.O.O.O.O.O.O.O.O.O.O=S(=O)([O-])c1ccc(-c2c3nc(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)C=C3)cc1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C44H30N4O12S4.4Na.12H2O/c49-61(50,51)29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(12-4-26)62(52,53)54)37-21-23-39(47-37)44(28-7-15-32(16-8-28)64(58,59)60)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(14-6-27)63(55,56)57;;;;;;;;;;;;;;;;/h1-24,45,48H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);;;;;12*1H2/q;4*+1;;;;;;;;;;;;/p-4/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;;;;;;;;;;;;;;;
InChIKeySTYHVYFZXMZUMU-RZZMDLKVSA-J
MW1239.12 g/mol
LogP-14.94
Rot. Bonds8

About tetrasodium;4-[10,15,20-tris(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate;dodecahydrate

tetrasodium;4-[10,15,20-tris(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate;dodecahydrate (PubChem CID 135742710) has the molecular formula C44H50N4Na4O24S4 and a molecular weight of 1239.12 g/mol. Its IUPAC name is tetrasodium;4-[10,15,20-tris(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate;dodecahydrate.

Molecular Properties

Compound Nametetrasodium;4-[10,15,20-tris(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate;dodecahydrate
PubChem CID135742710
Molecular FormulaC44H50N4Na4O24S4
Molecular Weight1239.12 g/mol
Exact Mass1238.13
IUPAC Nametetrasodium;4-[10,15,20-tris(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate;dodecahydrate
SMILESO.O.O.O.O.O.O.O.O.O.O.O.O=S(=O)([O-])c1ccc(-c2c3nc(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)C=C3)cc1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C44H30N4O12S4.4Na.12H2O/c49-61(50,51)29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(12-4-26)62(52,53)54)37-21-23-39(47-37)44(28-7-15-32(16-8-28)64(58,59)60)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(14-6-27)63(55,56)57;;;;;;;;;;;;;;;;/h1-24,45,48H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);;;;;12*1H2/q;4*+1;;;;;;;;;;;;/p-4/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;;;;;;;;;;;;;;;
InChIKeySTYHVYFZXMZUMU-RZZMDLKVSA-J
XLogP-14.94
TPSA664.16 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001239.12
LogP ≤ 5-14.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetrasodium;4-[10,15,20-tris(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate;dodecahydrate?
The IUPAC name of tetrasodium;4-[10,15,20-tris(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate;dodecahydrate (CID 135742710) is tetrasodium;4-[10,15,20-tris(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate;dodecahydrate.
What is the SMILES notation for tetrasodium;4-[10,15,20-tris(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate;dodecahydrate?
The canonical SMILES for tetrasodium;4-[10,15,20-tris(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate;dodecahydrate is O.O.O.O.O.O.O.O.O.O.O.O.O=S(=O)([O-])c1ccc(-c2c3nc(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)C=C3)cc1.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;4-[10,15,20-tris(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate;dodecahydrate?
The InChIKey is STYHVYFZXMZUMU-RZZMDLKVSA-J. The full InChI is InChI=1S/C44H30N4O12S4.4Na.12H2O/c49-61(50,51)29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(12-4-26)62(52,53)54)37-21-23-39(47-37)44(28-7-15-32(16-8-28)64(58,59)60)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(14-6-27)63(55,56)57;;;;;;;;;;;;;;;;/h1-24,45,48H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);;;;;12*1H2/q;4*+1;;;;;;;;;;;;/p-4/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;;;;;;;;;;;;;;;.
What are the key properties of tetrasodium;4-[10,15,20-tris(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate;dodecahydrate?
tetrasodium;4-[10,15,20-tris(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate;dodecahydrate has a molecular weight of 1239.12 g/mol, XLogP of -14.94, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;4-[10,15,20-tris(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate;dodecahydrate is sourced from PubChem (CID 135742710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).