manganese(3+);4-[10,15,20-tris(4-sulfonatophenyl)porphyrin-22,23-diid-5-yl]benzenesulfonate

C44H24MnN4O12S4-3 — CID 5486694

IUPACmanganese(3+);4-[10,15,20-tris(4-sulfonatophenyl)porphyrin-22,23-diid-5-yl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc2C=C4)C=C3)cc1.[Mn+3]
InChIInChI=1S/C44H28N4O12S4.Mn/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);/q-2;+3/p-4/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;
InChIKeyYNJWINLPKXDZEJ-DAJBKUBHSA-J
MW983.90 g/mol
LogP6.20
Rot. Bonds8

About manganese(3+);4-[10,15,20-tris(4-sulfonatophenyl)porphyrin-22,23-diid-5-yl]benzenesulfonate

manganese(3+);4-[10,15,20-tris(4-sulfonatophenyl)porphyrin-22,23-diid-5-yl]benzenesulfonate (PubChem CID 5486694) has the molecular formula C44H24MnN4O12S4-3 and a molecular weight of 983.90 g/mol. Its IUPAC name is manganese(3+);4-[10,15,20-tris(4-sulfonatophenyl)porphyrin-22,23-diid-5-yl]benzenesulfonate.

Molecular Properties

Compound Namemanganese(3+);4-[10,15,20-tris(4-sulfonatophenyl)porphyrin-22,23-diid-5-yl]benzenesulfonate
PubChem CID5486694
Molecular FormulaC44H24MnN4O12S4-3
Molecular Weight983.90 g/mol
Exact Mass982.97
IUPAC Namemanganese(3+);4-[10,15,20-tris(4-sulfonatophenyl)porphyrin-22,23-diid-5-yl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc2C=C4)C=C3)cc1.[Mn+3]
InChIInChI=1S/C44H28N4O12S4.Mn/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);/q-2;+3/p-4/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;
InChIKeyYNJWINLPKXDZEJ-DAJBKUBHSA-J
XLogP6.20
TPSA282.78 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.90
LogP ≤ 56.20
H-Bond Donors ≤ 50
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 manganese(3+);4-[10,15,20-tris(4-sulfonatophenyl)porphyrin-22,23-diid-5-yl]benzenesulfonate?
The IUPAC name of manganese(3+);4-[10,15,20-tris(4-sulfonatophenyl)porphyrin-22,23-diid-5-yl]benzenesulfonate (CID 5486694) is manganese(3+);4-[10,15,20-tris(4-sulfonatophenyl)porphyrin-22,23-diid-5-yl]benzenesulfonate.
What is the SMILES notation for manganese(3+);4-[10,15,20-tris(4-sulfonatophenyl)porphyrin-22,23-diid-5-yl]benzenesulfonate?
The canonical SMILES for manganese(3+);4-[10,15,20-tris(4-sulfonatophenyl)porphyrin-22,23-diid-5-yl]benzenesulfonate is O=S(=O)([O-])c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc2C=C4)C=C3)cc1.[Mn+3].
What is the InChIKey of manganese(3+);4-[10,15,20-tris(4-sulfonatophenyl)porphyrin-22,23-diid-5-yl]benzenesulfonate?
The InChIKey is YNJWINLPKXDZEJ-DAJBKUBHSA-J. The full InChI is InChI=1S/C44H28N4O12S4.Mn/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);/q-2;+3/p-4/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;.
What are the key properties of manganese(3+);4-[10,15,20-tris(4-sulfonatophenyl)porphyrin-22,23-diid-5-yl]benzenesulfonate?
manganese(3+);4-[10,15,20-tris(4-sulfonatophenyl)porphyrin-22,23-diid-5-yl]benzenesulfonate has a molecular weight of 983.90 g/mol, XLogP of 6.20, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for manganese(3+);4-[10,15,20-tris(4-sulfonatophenyl)porphyrin-22,23-diid-5-yl]benzenesulfonate is sourced from PubChem (CID 5486694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).