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58356-65-3 molecular structure
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2,7,12,17-tetraphenyl-21,23,24,25-tetraaza-22-manganahexacyclo[9.9.3.1^{3,6}.1^{13,16}.0^{8,23}.0^{18,21}]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene; acetic acid

ChemBase ID: 112456
Molecular Formular: C46H32MnN4O2
Molecular Mass: 727.709929
Monoisotopic Mass: 727.19057138
SMILES and InChIs

SMILES:
CC(=O)O.[Mn]1n2c3ccc2C(=C2C=CC(=N2)C(=c2ccc(=C(c4ccccc4)C4=NC(=C3c3ccccc3)C=C4)n12)c1ccccc1)c1ccccc1
Canonical SMILES:
c1ccc(cc1)C1=C2C=CC(=N2)C(=c2n3[Mn]n4c1ccc4C(=C1C=CC(=N1)C(=c3cc2)c1ccccc1)c1ccccc1)c1ccccc1.CC(=O)O
InChI:
InChI=1S/C44H28N4.C2H4O2.Mn/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;1-2(3)4;/h1-28H;1H3,(H,3,4);/q-2;;+2/b41-33-,41-34?,42-35?,42-37?,43-36+,43-38?,44-39?,44-40?;;
InChIKey:
UFMFSWMECMUSKE-MUCHEDAJSA-N

Cite this record

CBID:112456 http://www.chembase.cn/molecule-112456.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,7,12,17-tetraphenyl-21,23,24,25-tetraaza-22-manganahexacyclo[9.9.3.1^{3,6}.1^{13,16}.0^{8,23}.0^{18,21}]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene; acetic acid
IUPAC Traditional name
2,7,12,17-tetraphenyl-21,23,24,25-tetraaza-22-manganahexacyclo[9.9.3.1^{3,6}.1^{13,16}.0^{8,23}.0^{18,21}]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene; acetic acid
Synonyms
MANGANESE meso-TETRAPHENYLPORPHINE ACETATE
CAS Number
58356-65-3
PubChem SID
162097379
PubChem CID
44135862

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
MP Biomedicals
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Data Source Data ID
PubChem 44135862 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 10.653123  LogD (pH = 7.4) 10.654384 
Log P 10.6544  Molar Refractivity 194.2228 cm3
Polarizability 87.639244 Å3 Polar Surface Area 35.64 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05224066 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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