2-[17,18,20-tris(2-sulfophenyl)porphyrin-2-yl]benzenesulfonic acid

C44H28N4O12S4 — CID 87266664

IUPAC2-[17,18,20-tris(2-sulfophenyl)porphyrin-2-yl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1C1=C/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C(/c6ccccc6S(=O)(=O)O)C1=N2)C(c1ccccc1S(=O)(=O)O)=C5c1ccccc1S(=O)(=O)O)C=C4)C=C3
InChIInChI=1S/C44H28N4O12S4/c49-61(50,51)36-13-5-1-9-30(36)34-23-29-22-27-18-17-25(45-27)21-26-19-20-28(46-26)24-35-40(31-10-2-6-14-37(31)62(52,53)54)41(32-11-3-7-15-38(32)63(55,56)57)44(48-35)42(43(34)47-29)33-12-4-8-16-39(33)64(58,59)60/h1-24H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)/b25-21-,26-21-,27-22-,28-24-,29-22-,35-24-,43-42-,44-42-
InChIKeyBJLJLWHYVXFZAB-CYQWPXNQSA-N
MW932.99 g/mol
LogP6.68
Rot. Bonds8

About 2-[17,18,20-tris(2-sulfophenyl)porphyrin-2-yl]benzenesulfonic acid

2-[17,18,20-tris(2-sulfophenyl)porphyrin-2-yl]benzenesulfonic acid (PubChem CID 87266664) has the molecular formula C44H28N4O12S4 and a molecular weight of 932.99 g/mol. Its IUPAC name is 2-[17,18,20-tris(2-sulfophenyl)porphyrin-2-yl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[17,18,20-tris(2-sulfophenyl)porphyrin-2-yl]benzenesulfonic acid
PubChem CID87266664
Molecular FormulaC44H28N4O12S4
Molecular Weight932.99 g/mol
Exact Mass932.06
IUPAC Name2-[17,18,20-tris(2-sulfophenyl)porphyrin-2-yl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1C1=C/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C(/c6ccccc6S(=O)(=O)O)C1=N2)C(c1ccccc1S(=O)(=O)O)=C5c1ccccc1S(=O)(=O)O)C=C4)C=C3
InChIInChI=1S/C44H28N4O12S4/c49-61(50,51)36-13-5-1-9-30(36)34-23-29-22-27-18-17-25(45-27)21-26-19-20-28(46-26)24-35-40(31-10-2-6-14-37(31)62(52,53)54)41(32-11-3-7-15-38(32)63(55,56)57)44(48-35)42(43(34)47-29)33-12-4-8-16-39(33)64(58,59)60/h1-24H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)/b25-21-,26-21-,27-22-,28-24-,29-22-,35-24-,43-42-,44-42-
InChIKeyBJLJLWHYVXFZAB-CYQWPXNQSA-N
XLogP6.68
TPSA266.92 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500932.99
LogP ≤ 56.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[17,18,20-tris(2-sulfophenyl)porphyrin-2-yl]benzenesulfonic acid?
The IUPAC name of 2-[17,18,20-tris(2-sulfophenyl)porphyrin-2-yl]benzenesulfonic acid (CID 87266664) is 2-[17,18,20-tris(2-sulfophenyl)porphyrin-2-yl]benzenesulfonic acid.
What is the SMILES notation for 2-[17,18,20-tris(2-sulfophenyl)porphyrin-2-yl]benzenesulfonic acid?
The canonical SMILES for 2-[17,18,20-tris(2-sulfophenyl)porphyrin-2-yl]benzenesulfonic acid is O=S(=O)(O)c1ccccc1C1=C/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C(/c6ccccc6S(=O)(=O)O)C1=N2)C(c1ccccc1S(=O)(=O)O)=C5c1ccccc1S(=O)(=O)O)C=C4)C=C3.
What is the InChIKey of 2-[17,18,20-tris(2-sulfophenyl)porphyrin-2-yl]benzenesulfonic acid?
The InChIKey is BJLJLWHYVXFZAB-CYQWPXNQSA-N. The full InChI is InChI=1S/C44H28N4O12S4/c49-61(50,51)36-13-5-1-9-30(36)34-23-29-22-27-18-17-25(45-27)21-26-19-20-28(46-26)24-35-40(31-10-2-6-14-37(31)62(52,53)54)41(32-11-3-7-15-38(32)63(55,56)57)44(48-35)42(43(34)47-29)33-12-4-8-16-39(33)64(58,59)60/h1-24H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)/b25-21-,26-21-,27-22-,28-24-,29-22-,35-24-,43-42-,44-42-.
What are the key properties of 2-[17,18,20-tris(2-sulfophenyl)porphyrin-2-yl]benzenesulfonic acid?
2-[17,18,20-tris(2-sulfophenyl)porphyrin-2-yl]benzenesulfonic acid has a molecular weight of 932.99 g/mol, XLogP of 6.68, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[17,18,20-tris(2-sulfophenyl)porphyrin-2-yl]benzenesulfonic acid is sourced from PubChem (CID 87266664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).