4-[10,15,20-Tris(4-sulfophenyl)-21,24-dihydroporphyrin-5-yl]benzenesulfonic acid

C44H30N4O12S4 — CID 49561

IUPAC4-[10,15,20-tris(4-sulfophenyl)-21,24-dihydroporphyrin-5-yl]benzenesulfonic acid
SMILESC1=CC(=CC=C1C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)S(=O)(=O)O)C8=CC=C(C=C8)S(=O)(=O)O)C9=CC=C(C=C9)S(=O)(=O)O)N3)S(=O)(=O)O
InChIInChI=1S/C44H30N4O12S4/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/h1-24,45-46H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)
InChIKeyYAVMDSYMZGJNES-UHFFFAOYSA-N
MW935.00 g/mol
LogP5.40
Rot. Bonds8

About 4-[10,15,20-Tris(4-sulfophenyl)-21,24-dihydroporphyrin-5-yl]benzenesulfonic acid

4-[10,15,20-Tris(4-sulfophenyl)-21,24-dihydroporphyrin-5-yl]benzenesulfonic acid (PubChem CID 49561) has the molecular formula C44H30N4O12S4 and a molecular weight of 935.00 g/mol. Its IUPAC name is 4-[10,15,20-tris(4-sulfophenyl)-21,24-dihydroporphyrin-5-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[10,15,20-Tris(4-sulfophenyl)-21,24-dihydroporphyrin-5-yl]benzenesulfonic acid
PubChem CID49561
Molecular FormulaC44H30N4O12S4
Molecular Weight935.00 g/mol
Exact Mass934.07
IUPAC Name4-[10,15,20-tris(4-sulfophenyl)-21,24-dihydroporphyrin-5-yl]benzenesulfonic acid
SMILESC1=CC(=CC=C1C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)S(=O)(=O)O)C8=CC=C(C=C8)S(=O)(=O)O)C9=CC=C(C=C9)S(=O)(=O)O)N3)S(=O)(=O)O
InChIInChI=1S/C44H30N4O12S4/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/h1-24,45-46H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)
InChIKeyYAVMDSYMZGJNES-UHFFFAOYSA-N
XLogP5.40
TPSA308.00 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms64
Complexity1960

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500935.00
LogP ≤ 55.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

Benzenesulfonic acid, 4,4',4'',4'''-(21H,23H-porphine-5,10,15,20-tetrayl)tetrakis-, tetrasodium salt
CID 135398549
Tmpyp
CID 135442972
Nickel tetraphenylporphyrin
CID 136393256
5,10,15,20-Tetraphenyl-21,22-dihydroporphyrin
CID 70186
Tetraphenylporphyrin
CID 86280046
4,4',4'',4'''-(Porphine-5,10,15,20-tetrayl)tetrakis(benzene-sulfonic acid) tetrasodium salt dodecahydrate
CID 135742710
5,10,15,20-Tetraphenyl-21,23-dihydroporphyrin;ZINC
CID 136248795
meso-Tetra(p-sulfophenyl)porphine
CID 135539580
Cobalt(III)-tetrakis(4-sulfonatophenyl)porphyrin
CID 174833
Benzenesulfonic acid, 4,4',4'',4'''-(21H,23H-porphine-5,10,15,20-tetrayl)tetrakis-, sodium salt (1:4)
CID 135530797
5,10,15,20-Tetrakis(1-methyl-4-pyridinio)porphyrin tetra(p-toluenesulfonate)
CID 135741606
4,4',4'',4'''-(Porphyrin-5,10,15,20-tetrayl)tetrabenzenesulfonic acid xhydrate
CID 136182312

Frequently Asked Questions

What is the IUPAC name of 4-[10,15,20-Tris(4-sulfophenyl)-21,24-dihydroporphyrin-5-yl]benzenesulfonic acid?
The IUPAC name of 4-[10,15,20-Tris(4-sulfophenyl)-21,24-dihydroporphyrin-5-yl]benzenesulfonic acid (CID 49561) is 4-[10,15,20-tris(4-sulfophenyl)-21,24-dihydroporphyrin-5-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[10,15,20-Tris(4-sulfophenyl)-21,24-dihydroporphyrin-5-yl]benzenesulfonic acid?
The canonical SMILES for 4-[10,15,20-Tris(4-sulfophenyl)-21,24-dihydroporphyrin-5-yl]benzenesulfonic acid is C1=CC(=CC=C1C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)S(=O)(=O)O)C8=CC=C(C=C8)S(=O)(=O)O)C9=CC=C(C=C9)S(=O)(=O)O)N3)S(=O)(=O)O.
What is the InChIKey of 4-[10,15,20-Tris(4-sulfophenyl)-21,24-dihydroporphyrin-5-yl]benzenesulfonic acid?
The InChIKey is YAVMDSYMZGJNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30N4O12S4/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/h1-24,45-46H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60).
What are the key properties of 4-[10,15,20-Tris(4-sulfophenyl)-21,24-dihydroporphyrin-5-yl]benzenesulfonic acid?
4-[10,15,20-Tris(4-sulfophenyl)-21,24-dihydroporphyrin-5-yl]benzenesulfonic acid has a molecular weight of 935.00 g/mol, XLogP of 5.40, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10,15,20-Tris(4-sulfophenyl)-21,24-dihydroporphyrin-5-yl]benzenesulfonic acid is sourced from PubChem (CID 49561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).