hydroxy-[4-[10,15,20-tris(4-carboxyphenyl)porphyrin-24-id-5-ylidene]cyclohexa-2,5-dien-1-ylidene]methanolate;manganese(3+)

C48H28MnN4O8+ — CID 135961166

IUPAChydroxy-[4-[10,15,20-tris(4-carboxyphenyl)porphyrin-24-id-5-ylidene]cyclohexa-2,5-dien-1-ylidene]methanolate;manganese(3+)
SMILESO=C(O)c1ccc(/C2=C3\C=CC(=N3)C(=c3ccc(=C([O-])O)cc3)C3=N/C(=C(/c4ccc(C(=O)O)cc4)c4ccc([n-]4)/C(c4ccc(C(=O)O)cc4)=C4/C=CC2=N4)C=C3)cc1.[Mn+3]
InChIInChI=1S/C48H30N4O8.Mn/c53-45(54)29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(12-4-26)46(55)56)37-21-23-39(51-37)44(28-7-15-32(16-8-28)48(59)60)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(14-6-27)47(57)58;/h1-24H,(H6,49,50,51,52,53,54,55,56,57,58,59,60);/q;+3/p-2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;
InChIKeyOAWZTKNCHQQRKF-DAJBKUBHSA-L
MW843.71 g/mol
LogP5.55
Rot. Bonds6

About hydroxy-[4-[10,15,20-tris(4-carboxyphenyl)porphyrin-24-id-5-ylidene]cyclohexa-2,5-dien-1-ylidene]methanolate;manganese(3+)

hydroxy-[4-[10,15,20-tris(4-carboxyphenyl)porphyrin-24-id-5-ylidene]cyclohexa-2,5-dien-1-ylidene]methanolate;manganese(3+) (PubChem CID 135961166) has the molecular formula C48H28MnN4O8+ and a molecular weight of 843.71 g/mol. Its IUPAC name is hydroxy-[4-[10,15,20-tris(4-carboxyphenyl)porphyrin-24-id-5-ylidene]cyclohexa-2,5-dien-1-ylidene]methanolate;manganese(3+).

Molecular Properties

Compound Namehydroxy-[4-[10,15,20-tris(4-carboxyphenyl)porphyrin-24-id-5-ylidene]cyclohexa-2,5-dien-1-ylidene]methanolate;manganese(3+)
PubChem CID135961166
Molecular FormulaC48H28MnN4O8+
Molecular Weight843.71 g/mol
Exact Mass843.13
IUPAC Namehydroxy-[4-[10,15,20-tris(4-carboxyphenyl)porphyrin-24-id-5-ylidene]cyclohexa-2,5-dien-1-ylidene]methanolate;manganese(3+)
SMILESO=C(O)c1ccc(/C2=C3\C=CC(=N3)C(=c3ccc(=C([O-])O)cc3)C3=N/C(=C(/c4ccc(C(=O)O)cc4)c4ccc([n-]4)/C(c4ccc(C(=O)O)cc4)=C4/C=CC2=N4)C=C3)cc1.[Mn+3]
InChIInChI=1S/C48H30N4O8.Mn/c53-45(54)29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(12-4-26)46(55)56)37-21-23-39(51-37)44(28-7-15-32(16-8-28)48(59)60)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(14-6-27)47(57)58;/h1-24H,(H6,49,50,51,52,53,54,55,56,57,58,59,60);/q;+3/p-2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;
InChIKeyOAWZTKNCHQQRKF-DAJBKUBHSA-L
XLogP5.55
TPSA206.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.71
LogP ≤ 55.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze hydroxy-[4-[10,15,20-tris(4-carboxyphenyl)porphyrin-24-id-5-ylidene]cyclohexa-2,5-dien-1-ylidene]methanolate;manganese(3+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of hydroxy-[4-[10,15,20-tris(4-carboxyphenyl)porphyrin-24-id-5-ylidene]cyclohexa-2,5-dien-1-ylidene]methanolate;manganese(3+)?
The IUPAC name of hydroxy-[4-[10,15,20-tris(4-carboxyphenyl)porphyrin-24-id-5-ylidene]cyclohexa-2,5-dien-1-ylidene]methanolate;manganese(3+) (CID 135961166) is hydroxy-[4-[10,15,20-tris(4-carboxyphenyl)porphyrin-24-id-5-ylidene]cyclohexa-2,5-dien-1-ylidene]methanolate;manganese(3+).
What is the SMILES notation for hydroxy-[4-[10,15,20-tris(4-carboxyphenyl)porphyrin-24-id-5-ylidene]cyclohexa-2,5-dien-1-ylidene]methanolate;manganese(3+)?
The canonical SMILES for hydroxy-[4-[10,15,20-tris(4-carboxyphenyl)porphyrin-24-id-5-ylidene]cyclohexa-2,5-dien-1-ylidene]methanolate;manganese(3+) is O=C(O)c1ccc(/C2=C3\C=CC(=N3)C(=c3ccc(=C([O-])O)cc3)C3=N/C(=C(/c4ccc(C(=O)O)cc4)c4ccc([n-]4)/C(c4ccc(C(=O)O)cc4)=C4/C=CC2=N4)C=C3)cc1.[Mn+3].
What is the InChIKey of hydroxy-[4-[10,15,20-tris(4-carboxyphenyl)porphyrin-24-id-5-ylidene]cyclohexa-2,5-dien-1-ylidene]methanolate;manganese(3+)?
The InChIKey is OAWZTKNCHQQRKF-DAJBKUBHSA-L. The full InChI is InChI=1S/C48H30N4O8.Mn/c53-45(54)29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(12-4-26)46(55)56)37-21-23-39(51-37)44(28-7-15-32(16-8-28)48(59)60)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(14-6-27)47(57)58;/h1-24H,(H6,49,50,51,52,53,54,55,56,57,58,59,60);/q;+3/p-2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;.
What are the key properties of hydroxy-[4-[10,15,20-tris(4-carboxyphenyl)porphyrin-24-id-5-ylidene]cyclohexa-2,5-dien-1-ylidene]methanolate;manganese(3+)?
hydroxy-[4-[10,15,20-tris(4-carboxyphenyl)porphyrin-24-id-5-ylidene]cyclohexa-2,5-dien-1-ylidene]methanolate;manganese(3+) has a molecular weight of 843.71 g/mol, XLogP of 5.55, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[4-[10,15,20-tris(4-carboxyphenyl)porphyrin-24-id-5-ylidene]cyclohexa-2,5-dien-1-ylidene]methanolate;manganese(3+) is sourced from PubChem (CID 135961166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).