(1Z,6Z,12Z,17Z)-2,7,12,17-tetraphenyl-21,23,24,25-tetraaza-22-manganahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-22-ylium acetate

• ChemBase ID: 303338
• Molecular Formular: C46H31MnN4O2
• Molecular Mass: 726.701989
• Monoisotopic Mass: 726.18274635
• SMILES: CC(=O)[O-].N1=C2C=CC1=C(c1ccc3n1[Mn+]n1c(=C(C4=NC(=C3c3ccccc3)C=C4)c3ccccc3)ccc1=C2c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C1=C2C=CC(=N2)C(=c2n3[Mn+]n4c1ccc4C(=C1C=CC(=N1)C(=c3cc2)c1ccccc1)c1ccccc1)c1ccccc1.[O-]C(=O)C
• 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;;+3/p-1/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
• InChIKey: IUNFPUADXGWKIY-YKKPBKTHSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1Z,6Z,12Z,17Z)-2,7,12,17-tetraphenyl-21,23,24,25-tetraaza-22-manganahexacyclo[9.9.3.1^3,^6.1^1^3,^1^6.0^8,^2^3.0^1^8,^2^1]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-22-ylium acetate
• IUPAC Traditional name: (1Z,6Z,12Z,17Z)-2,7,12,17-tetraphenyl-21,23,24,25-tetraaza-22-manganahexacyclo[9.9.3.1^3,^6.1^1^3,^1^6.0^8,^2^3.0^1^8,^2^1]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-22-ylium acetate
• Synonyms: Manganese(III) acetate meso-tetraphenylporphine; 间四苯基卟吩乙酸锰(III)

Database IDs

• CAS Number: 58356-65-3
• MDL Number: MFCD00216548

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 10.652553
• LogD (pH = 7.4): 10.654377
• Log P: 10.6544
• Molar Refractivity: 194.2228 cm^3
• Polarizability: 87.63172 Å^3
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A