bis(manganese(3+));bis(5-methyl-2-oxido-3-[(Z)-1-oxido-3-oxo-3-phenylprop-1-enyl]benzoate);tetrakis(pyridine)

C54H42Mn2N4O10 — CID 139133070

IUPACbis(manganese(3+));bis(5-methyl-2-oxido-3-[(Z)-1-oxido-3-oxo-3-phenylprop-1-enyl]benzoate);tetrakis(pyridine)
SMILESCc1cc(C(=O)[O-])c([O-])c(/C([O-])=C/C(=O)c2ccccc2)c1.Cc1cc(C(=O)[O-])c([O-])c(/C([O-])=C/C(=O)c2ccccc2)c1.[Mn+3].[Mn+3].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/2C17H14O5.4C5H5N.2Mn/c2*1-10-7-12(16(20)13(8-10)17(21)22)15(19)9-14(18)11-5-3-2-4-6-11;4*1-2-4-6-5-3-1;;/h2*2-9,19-20H,1H3,(H,21,22);4*1-5H;;/q;;;;;;2*+3/p-6/b2*15-9-;;;;;;
InChIKeyZMJOCUUPLBWCAU-MHDXOQLMSA-H
MW1016.82 g/mol
LogP4.35
Rot. Bonds8

About bis(manganese(3+));bis(5-methyl-2-oxido-3-[(Z)-1-oxido-3-oxo-3-phenylprop-1-enyl]benzoate);tetrakis(pyridine)

bis(manganese(3+));bis(5-methyl-2-oxido-3-[(Z)-1-oxido-3-oxo-3-phenylprop-1-enyl]benzoate);tetrakis(pyridine) (PubChem CID 139133070) has the molecular formula C54H42Mn2N4O10 and a molecular weight of 1016.82 g/mol. Its IUPAC name is bis(manganese(3+));bis(5-methyl-2-oxido-3-[(Z)-1-oxido-3-oxo-3-phenylprop-1-enyl]benzoate);tetrakis(pyridine).

Molecular Properties

Compound Namebis(manganese(3+));bis(5-methyl-2-oxido-3-[(Z)-1-oxido-3-oxo-3-phenylprop-1-enyl]benzoate);tetrakis(pyridine)
PubChem CID139133070
Molecular FormulaC54H42Mn2N4O10
Molecular Weight1016.82 g/mol
Exact Mass1016.17
IUPAC Namebis(manganese(3+));bis(5-methyl-2-oxido-3-[(Z)-1-oxido-3-oxo-3-phenylprop-1-enyl]benzoate);tetrakis(pyridine)
SMILESCc1cc(C(=O)[O-])c([O-])c(/C([O-])=C/C(=O)c2ccccc2)c1.Cc1cc(C(=O)[O-])c([O-])c(/C([O-])=C/C(=O)c2ccccc2)c1.[Mn+3].[Mn+3].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/2C17H14O5.4C5H5N.2Mn/c2*1-10-7-12(16(20)13(8-10)17(21)22)15(19)9-14(18)11-5-3-2-4-6-11;4*1-2-4-6-5-3-1;;/h2*2-9,19-20H,1H3,(H,21,22);4*1-5H;;/q;;;;;;2*+3/p-6/b2*15-9-;;;;;;
InChIKeyZMJOCUUPLBWCAU-MHDXOQLMSA-H
XLogP4.35
TPSA258.20 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001016.82
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 139059701
Bis(1,2-di-4-pyridylethene)bis(5-hydroxylisophthalato)zirconium(II) monohydrate
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CID 139070751
1,2-diphenylethane-1,2-dione;ethanol;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);2,8,14,20-tetramethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol
CID 139090280
hydron;1-phenyl-2-phenylethane-1,2-dione;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);(8R,20S)-2,8,20-triethyl-14-ethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol
CID 139090281
bis((Z)-3-[2-hydroxy-3-[(Z)-3-(2-hydroxyphenyl)-3-oxidoprop-2-enoyl]phenyl]-1-(2-hydroxyphenyl)-3-oxoprop-1-en-1-olate);bis(nickel(2+));hexakis(pyridine)
CID 139128948
1:1 Co-crystal of 4HBA + BPEE
CID 139144828
Finishnk734pic
CID 139145024
Finsrkrk784pic
CID 139145027
Finsrkrk153pic
CID 139145028
Finishsrkrk154pic
CID 139145029

Frequently Asked Questions

What is the IUPAC name of bis(manganese(3+));bis(5-methyl-2-oxido-3-[(Z)-1-oxido-3-oxo-3-phenylprop-1-enyl]benzoate);tetrakis(pyridine)?
The IUPAC name of bis(manganese(3+));bis(5-methyl-2-oxido-3-[(Z)-1-oxido-3-oxo-3-phenylprop-1-enyl]benzoate);tetrakis(pyridine) (CID 139133070) is bis(manganese(3+));bis(5-methyl-2-oxido-3-[(Z)-1-oxido-3-oxo-3-phenylprop-1-enyl]benzoate);tetrakis(pyridine).
What is the SMILES notation for bis(manganese(3+));bis(5-methyl-2-oxido-3-[(Z)-1-oxido-3-oxo-3-phenylprop-1-enyl]benzoate);tetrakis(pyridine)?
The canonical SMILES for bis(manganese(3+));bis(5-methyl-2-oxido-3-[(Z)-1-oxido-3-oxo-3-phenylprop-1-enyl]benzoate);tetrakis(pyridine) is Cc1cc(C(=O)[O-])c([O-])c(/C([O-])=C/C(=O)c2ccccc2)c1.Cc1cc(C(=O)[O-])c([O-])c(/C([O-])=C/C(=O)c2ccccc2)c1.[Mn+3].[Mn+3].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.
What is the InChIKey of bis(manganese(3+));bis(5-methyl-2-oxido-3-[(Z)-1-oxido-3-oxo-3-phenylprop-1-enyl]benzoate);tetrakis(pyridine)?
The InChIKey is ZMJOCUUPLBWCAU-MHDXOQLMSA-H. The full InChI is InChI=1S/2C17H14O5.4C5H5N.2Mn/c2*1-10-7-12(16(20)13(8-10)17(21)22)15(19)9-14(18)11-5-3-2-4-6-11;4*1-2-4-6-5-3-1;;/h2*2-9,19-20H,1H3,(H,21,22);4*1-5H;;/q;;;;;;2*+3/p-6/b2*15-9-;;;;;;.
What are the key properties of bis(manganese(3+));bis(5-methyl-2-oxido-3-[(Z)-1-oxido-3-oxo-3-phenylprop-1-enyl]benzoate);tetrakis(pyridine)?
bis(manganese(3+));bis(5-methyl-2-oxido-3-[(Z)-1-oxido-3-oxo-3-phenylprop-1-enyl]benzoate);tetrakis(pyridine) has a molecular weight of 1016.82 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(manganese(3+));bis(5-methyl-2-oxido-3-[(Z)-1-oxido-3-oxo-3-phenylprop-1-enyl]benzoate);tetrakis(pyridine) is sourced from PubChem (CID 139133070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).