4-[24-methyl-10,15,20-tris(4-sulfophenyl)-22,23-dihydro-21H-porphyrin-5-yl]benzenesulfonic acid

C45H34N4O12S4 — CID 54394700

About 4-[24-methyl-10,15,20-tris(4-sulfophenyl)-22,23-dihydro-21H-porphyrin-5-yl]benzenesulfonic acid

4-[24-methyl-10,15,20-tris(4-sulfophenyl)-22,23-dihydro-21H-porphyrin-5-yl]benzenesulfonic acid (PubChem CID 54394700) has the molecular formula C45H34N4O12S4 and a molecular weight of 951.05 g/mol. Its IUPAC name is 4-[24-methyl-10,15,20-tris(4-sulfophenyl)-22,23-dihydro-21H-porphyrin-5-yl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[24-methyl-10,15,20-tris(4-sulfophenyl)-22,23-dihydro-21H-porphyrin-5-yl]benzenesulfonic acid
• PubChem CID: 54394700
• Molecular Formula: C45H34N4O12S4
• Molecular Weight: 951.05 g/mol
• Exact Mass: 950.11
• IUPAC Name: 4-[24-methyl-10,15,20-tris(4-sulfophenyl)-22,23-dihydro-21H-porphyrin-5-yl]benzenesulfonic acid
• SMILES: Cn1c2ccc1=C(c1ccc(S(=O)(=O)O)cc1)c1ccc([nH]1)C(c1ccc(S(=O)(=O)O)cc1)=c1ccc([nH]1)=C(c1ccc(S(=O)(=O)O)cc1)c1ccc([nH]1)C=2c1ccc(S(=O)(=O)O)cc1
• InChI: InChI=1S/C45H34N4O12S4/c1-49-40-24-25-41(49)45(29-8-16-33(17-9-29)65(59,60)61)39-23-21-37(48-39)43(27-4-12-31(13-5-27)63(53,54)55)35-19-18-34(46-35)42(26-2-10-30(11-3-26)62(50,51)52)36-20-22-38(47-36)44(40)28-6-14-32(15-7-28)64(56,57)58/h2-25,46-48H,1H3,(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)
• InChIKey: HRHXUVXMPCCRFJ-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 269.78 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	951.05
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[24-methyl-10,15,20-tris(4-sulfophenyl)-22,23-dihydro-21H-porphyrin-5-yl]benzenesulfonic acid?

The IUPAC name of 4-[24-methyl-10,15,20-tris(4-sulfophenyl)-22,23-dihydro-21H-porphyrin-5-yl]benzenesulfonic acid (CID 54394700) is 4-[24-methyl-10,15,20-tris(4-sulfophenyl)-22,23-dihydro-21H-porphyrin-5-yl]benzenesulfonic acid.

What is the SMILES notation for 4-[24-methyl-10,15,20-tris(4-sulfophenyl)-22,23-dihydro-21H-porphyrin-5-yl]benzenesulfonic acid?

The canonical SMILES for 4-[24-methyl-10,15,20-tris(4-sulfophenyl)-22,23-dihydro-21H-porphyrin-5-yl]benzenesulfonic acid is Cn1c2ccc1=C(c1ccc(S(=O)(=O)O)cc1)c1ccc([nH]1)C(c1ccc(S(=O)(=O)O)cc1)=c1ccc([nH]1)=C(c1ccc(S(=O)(=O)O)cc1)c1ccc([nH]1)C=2c1ccc(S(=O)(=O)O)cc1.

What is the InChIKey of 4-[24-methyl-10,15,20-tris(4-sulfophenyl)-22,23-dihydro-21H-porphyrin-5-yl]benzenesulfonic acid?

The InChIKey is HRHXUVXMPCCRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34N4O12S4/c1-49-40-24-25-41(49)45(29-8-16-33(17-9-29)65(59,60)61)39-23-21-37(48-39)43(27-4-12-31(13-5-27)63(53,54)55)35-19-18-34(46-35)42(26-2-10-30(11-3-26)62(50,51)52)36-20-22-38(47-36)44(40)28-6-14-32(15-7-28)64(56,57)58/h2-25,46-48H,1H3,(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61).

What are the key properties of 4-[24-methyl-10,15,20-tris(4-sulfophenyl)-22,23-dihydro-21H-porphyrin-5-yl]benzenesulfonic acid?

4-[24-methyl-10,15,20-tris(4-sulfophenyl)-22,23-dihydro-21H-porphyrin-5-yl]benzenesulfonic acid has a molecular weight of 951.05 g/mol, XLogP of 3.30, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[24-methyl-10,15,20-tris(4-sulfophenyl)-22,23-dihydro-21H-porphyrin-5-yl]benzenesulfonic acid is sourced from PubChem (CID 54394700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).