1-methyl-4-[7,12,17-tris(1-methylpyridin-1-ium-4-yl)-21,23,24,25-tetraaza-22-zincahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),4,8,10,14,18-hexaen-2-yl]pyridin-1-ium tetrachloride

• ChemBase ID: 137121
• Molecular Formular: C44H46Cl4N8Zn
• Molecular Mass: 894.08164
• Monoisotopic Mass: 890.18909623
• SMILES: C[n+]1ccc(cc1)C1C2NC(C(c3n4c(C(C5NC(C(c6n(c1cc6)[Zn]4)c1cc[n+](cc1)C)C=C5)c1cc[n+](cc1)C)cc3)c1cc[n+](cc1)C)C=C2.[Cl-].[Cl-].[Cl-].[Cl-]
• Canonical SMILES: C[n+]1ccc(cc1)C1C2C=CC(N2)C(c2cc[n+](cc2)C)c2n3[Zn]n4c1ccc4C(C1C=CC(C(c3cc2)c2cc[n+](cc2)C)N1)c1cc[n+](cc1)C.[Cl-].[Cl-].[Cl-].[Cl-]
• InChI: InChI=1S/C44H46N8.4ClH.Zn/c1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31;;;;;/h5-28,33,35,38,40-45,48H,1-4H3;4*1H;/q+2;;;;;+2/p-4
• InChIKey: UHVZXKFEGYMNNM-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[7,12,17-tris(1-methylpyridin-1-ium-4-yl)-21,23,24,25-tetraaza-22-zincahexacyclo[9.9.3.1^3,^6.1^1^3,^1^6.0^8,^2^3.0^1^8,^2^1]pentacosa-1(20),4,8,10,14,18-hexaen-2-yl]pyridin-1-ium tetrachloride
• IUPAC Traditional name: 1-methyl-4-[7,12,17-tris(1-methylpyridin-1-ium-4-yl)-21,23,24,25-tetraaza-22-zincahexacyclo[9.9.3.1^3,^6.1^1^3,^1^6.0^8,^2^3.0^1^8,^2^1]pentacosa-1(20),4,8,10,14,18-hexaen-2-yl]pyridin-1-ium tetrachloride
• Synonyms: Zinc 5,10,15,20-tetra(4-pyridyl)-21H,23H-porphine tetrakis(methochloride)

Database IDs

• CAS Number: 28850-44-4
• MDL Number: MFCD00274280
• PubChem SID: 24868748; 162231386
• PubChem CID: 71310024

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -20.259937
• LogD (pH = 7.4): -18.648333
• Log P: -13.108897
• Molar Refractivity: 214.8514 cm^3
• Polarizability: 82.84019 Å^3
• Polar Surface Area: 49.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Absorption Wavelength: λmax 435 nm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Compostion: Dye content, 85%
• Empirical Formula (Hill Notation): C44H36Cl4N8Zn