tetrasodium;5-[10,20-bis(4-sulfonatothiophen-2-yl)-15-(5-sulfonatothiophen-2-yl)-21,23-dihydroporphyrin-5-yl]thiophene-2-sulfonate

C36H18N4Na4O12S8 — CID 136908213

IUPACtetrasodium;5-[10,20-bis(4-sulfonatothiophen-2-yl)-15-(5-sulfonatothiophen-2-yl)-21,23-dihydroporphyrin-5-yl]thiophene-2-sulfonate
SMILESO=S(=O)([O-])c1csc(-c2c3nc(c(-c4ccc(S(=O)(=O)[O-])s4)c4ccc([nH]4)c(-c4cc(S(=O)(=O)[O-])cs4)c4nc(c(-c5ccc(S(=O)(=O)[O-])s5)c5ccc2[nH]5)C=C4)C=C3)c1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C36H22N4O12S8.4Na/c41-57(42,43)17-13-29(53-15-17)35-23-5-1-19(37-23)33(27-9-11-31(55-27)59(47,48)49)20-2-6-25(38-20)36(30-14-18(16-54-30)58(44,45)46)26-8-4-22(40-26)34(21-3-7-24(35)39-21)28-10-12-32(56-28)60(50,51)52;;;;/h1-16,37,40H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);;;;/q;4*+1/p-4/b33-19+,33-20+,34-21+,34-22+,35-23+,35-24+,36-25+,36-26+;;;;
InChIKeyGSMFAJJJRQLBMJ-TXQALLJYSA-J
MW1047.05 g/mol
LogP-4.80
Rot. Bonds8

About tetrasodium;5-[10,20-bis(4-sulfonatothiophen-2-yl)-15-(5-sulfonatothiophen-2-yl)-21,23-dihydroporphyrin-5-yl]thiophene-2-sulfonate

tetrasodium;5-[10,20-bis(4-sulfonatothiophen-2-yl)-15-(5-sulfonatothiophen-2-yl)-21,23-dihydroporphyrin-5-yl]thiophene-2-sulfonate (PubChem CID 136908213) has the molecular formula C36H18N4Na4O12S8 and a molecular weight of 1047.05 g/mol. Its IUPAC name is tetrasodium;5-[10,20-bis(4-sulfonatothiophen-2-yl)-15-(5-sulfonatothiophen-2-yl)-21,23-dihydroporphyrin-5-yl]thiophene-2-sulfonate.

Molecular Properties

Compound Nametetrasodium;5-[10,20-bis(4-sulfonatothiophen-2-yl)-15-(5-sulfonatothiophen-2-yl)-21,23-dihydroporphyrin-5-yl]thiophene-2-sulfonate
PubChem CID136908213
Molecular FormulaC36H18N4Na4O12S8
Molecular Weight1047.05 g/mol
Exact Mass1045.83
IUPAC Nametetrasodium;5-[10,20-bis(4-sulfonatothiophen-2-yl)-15-(5-sulfonatothiophen-2-yl)-21,23-dihydroporphyrin-5-yl]thiophene-2-sulfonate
SMILESO=S(=O)([O-])c1csc(-c2c3nc(c(-c4ccc(S(=O)(=O)[O-])s4)c4ccc([nH]4)c(-c4cc(S(=O)(=O)[O-])cs4)c4nc(c(-c5ccc(S(=O)(=O)[O-])s5)c5ccc2[nH]5)C=C4)C=C3)c1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C36H22N4O12S8.4Na/c41-57(42,43)17-13-29(53-15-17)35-23-5-1-19(37-23)33(27-9-11-31(55-27)59(47,48)49)20-2-6-25(38-20)36(30-14-18(16-54-30)58(44,45)46)26-8-4-22(40-26)34(21-3-7-24(35)39-21)28-10-12-32(56-28)60(50,51)52;;;;/h1-16,37,40H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);;;;/q;4*+1/p-4/b33-19+,33-20+,34-21+,34-22+,35-23+,35-24+,36-25+,36-26+;;;;
InChIKeyGSMFAJJJRQLBMJ-TXQALLJYSA-J
XLogP-4.80
TPSA286.16 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001047.05
LogP ≤ 5-4.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

5-[10,20-bis(4-sulfothiophen-2-yl)-15-(5-sulfothiophen-2-yl)-21,23-dihydroporphyrin-5-yl]thiophene-2-sulfonic acid
CID 136698445
triazanium;4-[20-(4-aminophenyl)-10,15-bis(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate
CID 137314525
4-[10,15,20-tris(5-sulfothiophen-3-yl)-21,23-dihydroporphyrin-5-yl]thiophene-2-sulfonic acid
CID 136791433
4-[20-(4-methoxyphenyl)-10,15-bis(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate
CID 136803851
4-[4-[10,15,20-tris[4-(4-sulfophenyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]benzenesulfonic acid
CID 177413209
4-[10,15-dipyridin-4-yl-20-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 135474866
4-[10,20-dipyridin-4-yl-15-(4-sulfophenyl)-21,22-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 10259639
4-[10,15-diphenyl-20-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 135431079
5,10,15,20-tetrakis(4-dodecylsulfonylphenyl)-21,23-dihydroporphyrin
CID 136900324
4-[10,20-bis(4-aminophenyl)-15-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 135488164
4-[10,20-dihydroxy-15-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 136917778
trihydroxy-[4-[10,15,20-tris[4-(trihydroxy-lambda4-sulfanyl)phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]-lambda4-sulfane
CID 5289351

Frequently Asked Questions

What is the IUPAC name of tetrasodium;5-[10,20-bis(4-sulfonatothiophen-2-yl)-15-(5-sulfonatothiophen-2-yl)-21,23-dihydroporphyrin-5-yl]thiophene-2-sulfonate?
The IUPAC name of tetrasodium;5-[10,20-bis(4-sulfonatothiophen-2-yl)-15-(5-sulfonatothiophen-2-yl)-21,23-dihydroporphyrin-5-yl]thiophene-2-sulfonate (CID 136908213) is tetrasodium;5-[10,20-bis(4-sulfonatothiophen-2-yl)-15-(5-sulfonatothiophen-2-yl)-21,23-dihydroporphyrin-5-yl]thiophene-2-sulfonate.
What is the SMILES notation for tetrasodium;5-[10,20-bis(4-sulfonatothiophen-2-yl)-15-(5-sulfonatothiophen-2-yl)-21,23-dihydroporphyrin-5-yl]thiophene-2-sulfonate?
The canonical SMILES for tetrasodium;5-[10,20-bis(4-sulfonatothiophen-2-yl)-15-(5-sulfonatothiophen-2-yl)-21,23-dihydroporphyrin-5-yl]thiophene-2-sulfonate is O=S(=O)([O-])c1csc(-c2c3nc(c(-c4ccc(S(=O)(=O)[O-])s4)c4ccc([nH]4)c(-c4cc(S(=O)(=O)[O-])cs4)c4nc(c(-c5ccc(S(=O)(=O)[O-])s5)c5ccc2[nH]5)C=C4)C=C3)c1.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;5-[10,20-bis(4-sulfonatothiophen-2-yl)-15-(5-sulfonatothiophen-2-yl)-21,23-dihydroporphyrin-5-yl]thiophene-2-sulfonate?
The InChIKey is GSMFAJJJRQLBMJ-TXQALLJYSA-J. The full InChI is InChI=1S/C36H22N4O12S8.4Na/c41-57(42,43)17-13-29(53-15-17)35-23-5-1-19(37-23)33(27-9-11-31(55-27)59(47,48)49)20-2-6-25(38-20)36(30-14-18(16-54-30)58(44,45)46)26-8-4-22(40-26)34(21-3-7-24(35)39-21)28-10-12-32(56-28)60(50,51)52;;;;/h1-16,37,40H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);;;;/q;4*+1/p-4/b33-19+,33-20+,34-21+,34-22+,35-23+,35-24+,36-25+,36-26+;;;;.
What are the key properties of tetrasodium;5-[10,20-bis(4-sulfonatothiophen-2-yl)-15-(5-sulfonatothiophen-2-yl)-21,23-dihydroporphyrin-5-yl]thiophene-2-sulfonate?
tetrasodium;5-[10,20-bis(4-sulfonatothiophen-2-yl)-15-(5-sulfonatothiophen-2-yl)-21,23-dihydroporphyrin-5-yl]thiophene-2-sulfonate has a molecular weight of 1047.05 g/mol, XLogP of -4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;5-[10,20-bis(4-sulfonatothiophen-2-yl)-15-(5-sulfonatothiophen-2-yl)-21,23-dihydroporphyrin-5-yl]thiophene-2-sulfonate is sourced from PubChem (CID 136908213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).