palladium(2+);4-[10,15,20-tris(4-sulfophenyl)porphyrin-22,24-diid-5-yl]benzenesulfonic acid

C44H28N4O12PdS4 — CID 503043

IUPACpalladium(2+);4-[10,15,20-tris(4-sulfophenyl)porphyrin-22,24-diid-5-yl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Pd+2]
InChIInChI=1S/C44H28N4O12S4.Pd/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;/h1-24H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);/q-2;+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;
InChIKeyNTCOWGMOYXMVNB-DAJBKUBHSA-N
MW1039.41 g/mol
LogP7.57
Rot. Bonds8

About palladium(2+);4-[10,15,20-tris(4-sulfophenyl)porphyrin-22,24-diid-5-yl]benzenesulfonic acid

palladium(2+);4-[10,15,20-tris(4-sulfophenyl)porphyrin-22,24-diid-5-yl]benzenesulfonic acid (PubChem CID 503043) has the molecular formula C44H28N4O12PdS4 and a molecular weight of 1039.41 g/mol. Its IUPAC name is palladium(2+);4-[10,15,20-tris(4-sulfophenyl)porphyrin-22,24-diid-5-yl]benzenesulfonic acid.

Molecular Properties

Compound Namepalladium(2+);4-[10,15,20-tris(4-sulfophenyl)porphyrin-22,24-diid-5-yl]benzenesulfonic acid
PubChem CID503043
Molecular FormulaC44H28N4O12PdS4
Molecular Weight1039.41 g/mol
Exact Mass1037.96
IUPAC Namepalladium(2+);4-[10,15,20-tris(4-sulfophenyl)porphyrin-22,24-diid-5-yl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Pd+2]
InChIInChI=1S/C44H28N4O12S4.Pd/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;/h1-24H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);/q-2;+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;
InChIKeyNTCOWGMOYXMVNB-DAJBKUBHSA-N
XLogP7.57
TPSA271.46 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001039.41
LogP ≤ 57.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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 palladium(2+);4-[10,15,20-tris(4-sulfophenyl)porphyrin-22,24-diid-5-yl]benzenesulfonic acid?
The IUPAC name of palladium(2+);4-[10,15,20-tris(4-sulfophenyl)porphyrin-22,24-diid-5-yl]benzenesulfonic acid (CID 503043) is palladium(2+);4-[10,15,20-tris(4-sulfophenyl)porphyrin-22,24-diid-5-yl]benzenesulfonic acid.
What is the SMILES notation for palladium(2+);4-[10,15,20-tris(4-sulfophenyl)porphyrin-22,24-diid-5-yl]benzenesulfonic acid?
The canonical SMILES for palladium(2+);4-[10,15,20-tris(4-sulfophenyl)porphyrin-22,24-diid-5-yl]benzenesulfonic acid is O=S(=O)(O)c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Pd+2].
What is the InChIKey of palladium(2+);4-[10,15,20-tris(4-sulfophenyl)porphyrin-22,24-diid-5-yl]benzenesulfonic acid?
The InChIKey is NTCOWGMOYXMVNB-DAJBKUBHSA-N. The full InChI is InChI=1S/C44H28N4O12S4.Pd/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;/h1-24H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);/q-2;+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;.
What are the key properties of palladium(2+);4-[10,15,20-tris(4-sulfophenyl)porphyrin-22,24-diid-5-yl]benzenesulfonic acid?
palladium(2+);4-[10,15,20-tris(4-sulfophenyl)porphyrin-22,24-diid-5-yl]benzenesulfonic acid has a molecular weight of 1039.41 g/mol, XLogP of 7.57, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for palladium(2+);4-[10,15,20-tris(4-sulfophenyl)porphyrin-22,24-diid-5-yl]benzenesulfonic acid is sourced from PubChem (CID 503043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).