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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 58356-65-3
• PubChem SID: 162097379
• PubChem CID: 44135862

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 10.653123
• LogD (pH = 7.4): 10.654384
• Log P: 10.6544
• Molar Refractivity: 194.2228 cm^3
• Polarizability: 87.639244 Å^3
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05224066

MP Biomedicals Rare Chemical collection