4-[10,15,20-tris(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate

C44H26N4O12S4-4 — CID 135495898

IUPAC4-[10,15,20-tris(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
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/h1-24,45,48H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)/p-4/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
InChIKeyPBHVCRIXMXQXPD-LWQDQPMZSA-J
MW930.98 g/mol
LogP6.94
Rot. Bonds8

About 4-[10,15,20-tris(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate

4-[10,15,20-tris(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate (PubChem CID 135495898) has the molecular formula C44H26N4O12S4-4 and a molecular weight of 930.98 g/mol. Its IUPAC name is 4-[10,15,20-tris(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate.

Molecular Properties

Compound Name4-[10,15,20-tris(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate
PubChem CID135495898
Molecular FormulaC44H26N4O12S4-4
Molecular Weight930.98 g/mol
Exact Mass930.05
IUPAC Name4-[10,15,20-tris(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
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/h1-24,45,48H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)/p-4/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
InChIKeyPBHVCRIXMXQXPD-LWQDQPMZSA-J
XLogP6.94
TPSA286.16 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500930.98
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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 4-[10,15,20-tris(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate?
The IUPAC name of 4-[10,15,20-tris(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate (CID 135495898) is 4-[10,15,20-tris(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate.
What is the SMILES notation for 4-[10,15,20-tris(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate?
The canonical SMILES for 4-[10,15,20-tris(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate is O=S(=O)([O-])c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 4-[10,15,20-tris(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate?
The InChIKey is PBHVCRIXMXQXPD-LWQDQPMZSA-J. 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/h1-24,45,48H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)/p-4/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-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate?
4-[10,15,20-tris(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate has a molecular weight of 930.98 g/mol, XLogP of 6.94, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10,15,20-tris(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate is sourced from PubChem (CID 135495898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).