manganese(3+);tris(2-[5,10,15,20-tetrakis[3-(2-methoxy-2-oxoethyl)phenyl]-21,23-dihydroporphyrin-2-yl]acetate)

C174H141MnN12O30 — CID 173327849

IUPACmanganese(3+);tris(2-[5,10,15,20-tetrakis[3-(2-methoxy-2-oxoethyl)phenyl]-21,23-dihydroporphyrin-2-yl]acetate)
SMILESCOC(=O)Cc1cccc(-c2c3nc(c(-c4cccc(CC(=O)OC)c4)c4cc(CC(=O)[O-])c([nH]4)c(-c4cccc(CC(=O)OC)c4)c4nc(c(-c5cccc(CC(=O)OC)c5)c5ccc2[nH]5)C=C4)C=C3)c1.COC(=O)Cc1cccc(-c2c3nc(c(-c4cccc(CC(=O)OC)c4)c4cc(CC(=O)[O-])c([nH]4)c(-c4cccc(CC(=O)OC)c4)c4nc(c(-c5cccc(CC(=O)OC)c5)c5ccc2[nH]5)C=C4)C=C3)c1.COC(=O)Cc1cccc(-c2c3nc(c(-c4cccc(CC(=O)OC)c4)c4cc(CC(=O)[O-])c([nH]4)c(-c4cccc(CC(=O)OC)c4)c4nc(c(-c5cccc(CC(=O)OC)c5)c5ccc2[nH]5)C=C4)C=C3)c1.[Mn+3]
InChIInChI=1S/3C58H48N4O10.Mn/c3*1-69-50(65)27-33-9-5-13-37(23-33)54-42-17-18-43(59-42)55(38-14-6-10-34(24-38)28-51(66)70-2)45-21-22-47(61-45)57(40-16-8-12-36(26-40)30-53(68)72-4)58-41(32-49(63)64)31-48(62-58)56(46-20-19-44(54)60-46)39-15-7-11-35(25-39)29-52(67)71-3;/h3*5-26,31,59,62H,27-30,32H2,1-4H3,(H,63,64);/q;;;+3/p-3/b3*54-42-,54-44-,55-43-,55-45-,56-46-,56-48-,57-47-,58-57-;
InChIKeyTXASCBVQHFRTML-KLVTVUNJSA-K
MW2935.03 g/mol
LogP25.43
Rot. Bonds42

About manganese(3+);tris(2-[5,10,15,20-tetrakis[3-(2-methoxy-2-oxoethyl)phenyl]-21,23-dihydroporphyrin-2-yl]acetate)

manganese(3+);tris(2-[5,10,15,20-tetrakis[3-(2-methoxy-2-oxoethyl)phenyl]-21,23-dihydroporphyrin-2-yl]acetate) (PubChem CID 173327849) has the molecular formula C174H141MnN12O30 and a molecular weight of 2935.03 g/mol. Its IUPAC name is manganese(3+);tris(2-[5,10,15,20-tetrakis[3-(2-methoxy-2-oxoethyl)phenyl]-21,23-dihydroporphyrin-2-yl]acetate).

Molecular Properties

Compound Namemanganese(3+);tris(2-[5,10,15,20-tetrakis[3-(2-methoxy-2-oxoethyl)phenyl]-21,23-dihydroporphyrin-2-yl]acetate)
PubChem CID173327849
Molecular FormulaC174H141MnN12O30
Molecular Weight2935.03 g/mol
Exact Mass2932.93
IUPAC Namemanganese(3+);tris(2-[5,10,15,20-tetrakis[3-(2-methoxy-2-oxoethyl)phenyl]-21,23-dihydroporphyrin-2-yl]acetate)
SMILESCOC(=O)Cc1cccc(-c2c3nc(c(-c4cccc(CC(=O)OC)c4)c4cc(CC(=O)[O-])c([nH]4)c(-c4cccc(CC(=O)OC)c4)c4nc(c(-c5cccc(CC(=O)OC)c5)c5ccc2[nH]5)C=C4)C=C3)c1.COC(=O)Cc1cccc(-c2c3nc(c(-c4cccc(CC(=O)OC)c4)c4cc(CC(=O)[O-])c([nH]4)c(-c4cccc(CC(=O)OC)c4)c4nc(c(-c5cccc(CC(=O)OC)c5)c5ccc2[nH]5)C=C4)C=C3)c1.COC(=O)Cc1cccc(-c2c3nc(c(-c4cccc(CC(=O)OC)c4)c4cc(CC(=O)[O-])c([nH]4)c(-c4cccc(CC(=O)OC)c4)c4nc(c(-c5cccc(CC(=O)OC)c5)c5ccc2[nH]5)C=C4)C=C3)c1.[Mn+3]
InChIInChI=1S/3C58H48N4O10.Mn/c3*1-69-50(65)27-33-9-5-13-37(23-33)54-42-17-18-43(59-42)55(38-14-6-10-34(24-38)28-51(66)70-2)45-21-22-47(61-45)57(40-16-8-12-36(26-40)30-53(68)72-4)58-41(32-49(63)64)31-48(62-58)56(46-20-19-44(54)60-46)39-15-7-11-35(25-39)29-52(67)71-3;/h3*5-26,31,59,62H,27-30,32H2,1-4H3,(H,63,64);/q;;;+3/p-3/b3*54-42-,54-44-,55-43-,55-45-,56-46-,56-48-,57-47-,58-57-;
InChIKeyTXASCBVQHFRTML-KLVTVUNJSA-K
XLogP25.43
TPSA608.07 Ų
H-Bond Donors6
H-Bond Acceptors36
Rotatable Bonds42
Heavy Atoms217
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002935.03
LogP ≤ 525.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of manganese(3+);tris(2-[5,10,15,20-tetrakis[3-(2-methoxy-2-oxoethyl)phenyl]-21,23-dihydroporphyrin-2-yl]acetate)?
The IUPAC name of manganese(3+);tris(2-[5,10,15,20-tetrakis[3-(2-methoxy-2-oxoethyl)phenyl]-21,23-dihydroporphyrin-2-yl]acetate) (CID 173327849) is manganese(3+);tris(2-[5,10,15,20-tetrakis[3-(2-methoxy-2-oxoethyl)phenyl]-21,23-dihydroporphyrin-2-yl]acetate).
What is the SMILES notation for manganese(3+);tris(2-[5,10,15,20-tetrakis[3-(2-methoxy-2-oxoethyl)phenyl]-21,23-dihydroporphyrin-2-yl]acetate)?
The canonical SMILES for manganese(3+);tris(2-[5,10,15,20-tetrakis[3-(2-methoxy-2-oxoethyl)phenyl]-21,23-dihydroporphyrin-2-yl]acetate) is COC(=O)Cc1cccc(-c2c3nc(c(-c4cccc(CC(=O)OC)c4)c4cc(CC(=O)[O-])c([nH]4)c(-c4cccc(CC(=O)OC)c4)c4nc(c(-c5cccc(CC(=O)OC)c5)c5ccc2[nH]5)C=C4)C=C3)c1.COC(=O)Cc1cccc(-c2c3nc(c(-c4cccc(CC(=O)OC)c4)c4cc(CC(=O)[O-])c([nH]4)c(-c4cccc(CC(=O)OC)c4)c4nc(c(-c5cccc(CC(=O)OC)c5)c5ccc2[nH]5)C=C4)C=C3)c1.COC(=O)Cc1cccc(-c2c3nc(c(-c4cccc(CC(=O)OC)c4)c4cc(CC(=O)[O-])c([nH]4)c(-c4cccc(CC(=O)OC)c4)c4nc(c(-c5cccc(CC(=O)OC)c5)c5ccc2[nH]5)C=C4)C=C3)c1.[Mn+3].
What is the InChIKey of manganese(3+);tris(2-[5,10,15,20-tetrakis[3-(2-methoxy-2-oxoethyl)phenyl]-21,23-dihydroporphyrin-2-yl]acetate)?
The InChIKey is TXASCBVQHFRTML-KLVTVUNJSA-K. The full InChI is InChI=1S/3C58H48N4O10.Mn/c3*1-69-50(65)27-33-9-5-13-37(23-33)54-42-17-18-43(59-42)55(38-14-6-10-34(24-38)28-51(66)70-2)45-21-22-47(61-45)57(40-16-8-12-36(26-40)30-53(68)72-4)58-41(32-49(63)64)31-48(62-58)56(46-20-19-44(54)60-46)39-15-7-11-35(25-39)29-52(67)71-3;/h3*5-26,31,59,62H,27-30,32H2,1-4H3,(H,63,64);/q;;;+3/p-3/b3*54-42-,54-44-,55-43-,55-45-,56-46-,56-48-,57-47-,58-57-;.
What are the key properties of manganese(3+);tris(2-[5,10,15,20-tetrakis[3-(2-methoxy-2-oxoethyl)phenyl]-21,23-dihydroporphyrin-2-yl]acetate)?
manganese(3+);tris(2-[5,10,15,20-tetrakis[3-(2-methoxy-2-oxoethyl)phenyl]-21,23-dihydroporphyrin-2-yl]acetate) has a molecular weight of 2935.03 g/mol, XLogP of 25.43, 42 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for manganese(3+);tris(2-[5,10,15,20-tetrakis[3-(2-methoxy-2-oxoethyl)phenyl]-21,23-dihydroporphyrin-2-yl]acetate) is sourced from PubChem (CID 173327849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).