4-[10,15,20-tris(4-sulfophenyl)porphyrin-5-yl]benzenesulfonic acid;zinc

C44H28N4O12S4Zn — CID 135223171

IUPAC4-[10,15,20-tris(4-sulfophenyl)porphyrin-5-yl]benzenesulfonic acid;zinc
SMILESO=S(=O)(O)c1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(S(=O)(=O)O)cc3)=C3/C=CC(=N3)/C(c3ccc(S(=O)(=O)O)cc3)=C3/C=CC(=N3)/C(c3ccc(S(=O)(=O)O)cc3)=C3/C=CC2=N3)cc1.[Zn]
InChIInChI=1S/C44H28N4O12S4.Zn/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);/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;
InChIKeyKAHPUQXASOBDFG-DAJBKUBHSA-N
MW998.38 g/mol
LogP6.67
Rot. Bonds8

About 4-[10,15,20-tris(4-sulfophenyl)porphyrin-5-yl]benzenesulfonic acid;zinc

4-[10,15,20-tris(4-sulfophenyl)porphyrin-5-yl]benzenesulfonic acid;zinc (PubChem CID 135223171) has the molecular formula C44H28N4O12S4Zn and a molecular weight of 998.38 g/mol. Its IUPAC name is 4-[10,15,20-tris(4-sulfophenyl)porphyrin-5-yl]benzenesulfonic acid;zinc.

Molecular Properties

Compound Name4-[10,15,20-tris(4-sulfophenyl)porphyrin-5-yl]benzenesulfonic acid;zinc
PubChem CID135223171
Molecular FormulaC44H28N4O12S4Zn
Molecular Weight998.38 g/mol
Exact Mass995.99
IUPAC Name4-[10,15,20-tris(4-sulfophenyl)porphyrin-5-yl]benzenesulfonic acid;zinc
SMILESO=S(=O)(O)c1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(S(=O)(=O)O)cc3)=C3/C=CC(=N3)/C(c3ccc(S(=O)(=O)O)cc3)=C3/C=CC(=N3)/C(c3ccc(S(=O)(=O)O)cc3)=C3/C=CC2=N3)cc1.[Zn]
InChIInChI=1S/C44H28N4O12S4.Zn/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);/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;
InChIKeyKAHPUQXASOBDFG-DAJBKUBHSA-N
XLogP6.67
TPSA266.92 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500998.38
LogP ≤ 56.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[10,15,20-tris(4-sulfophenyl)porphyrin-5-yl]benzenesulfonic acid;zinc?
The IUPAC name of 4-[10,15,20-tris(4-sulfophenyl)porphyrin-5-yl]benzenesulfonic acid;zinc (CID 135223171) is 4-[10,15,20-tris(4-sulfophenyl)porphyrin-5-yl]benzenesulfonic acid;zinc.
What is the SMILES notation for 4-[10,15,20-tris(4-sulfophenyl)porphyrin-5-yl]benzenesulfonic acid;zinc?
The canonical SMILES for 4-[10,15,20-tris(4-sulfophenyl)porphyrin-5-yl]benzenesulfonic acid;zinc is O=S(=O)(O)c1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(S(=O)(=O)O)cc3)=C3/C=CC(=N3)/C(c3ccc(S(=O)(=O)O)cc3)=C3/C=CC(=N3)/C(c3ccc(S(=O)(=O)O)cc3)=C3/C=CC2=N3)cc1.[Zn].
What is the InChIKey of 4-[10,15,20-tris(4-sulfophenyl)porphyrin-5-yl]benzenesulfonic acid;zinc?
The InChIKey is KAHPUQXASOBDFG-DAJBKUBHSA-N. The full InChI is InChI=1S/C44H28N4O12S4.Zn/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);/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;.
What are the key properties of 4-[10,15,20-tris(4-sulfophenyl)porphyrin-5-yl]benzenesulfonic acid;zinc?
4-[10,15,20-tris(4-sulfophenyl)porphyrin-5-yl]benzenesulfonic acid;zinc has a molecular weight of 998.38 g/mol, XLogP of 6.67, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10,15,20-tris(4-sulfophenyl)porphyrin-5-yl]benzenesulfonic acid;zinc is sourced from PubChem (CID 135223171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).