2,7,12,17-tetrakis(pyridin-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-hexaene

• ChemBase ID: 148119
• Molecular Formular: C40H34N8Zn
• Molecular Mass: 692.13156
• Monoisotopic Mass: 690.21978513
• SMILES: c1c2n3c(c1)C(C1NC(C(c4n(c(C(C5NC(C2c2ccncc2)C=C5)c2ccncc2)cc4)[Zn]3)c2ccncc2)C=C1)c1ccncc1
• Canonical SMILES: C1=CC2NC1C(c1ccncc1)c1ccc3n1[Zn]n1c(C2c2ccncc2)ccc1C(C1NC(C3c2ccncc2)C=C1)c1ccncc1
• InChI: InChI=1S/C40H34N8.Zn/c1-2-30-38(26-11-19-42-20-12-26)32-5-6-34(47-32)40(28-15-23-44-24-16-28)36-8-7-35(48-36)39(27-13-21-43-22-14-27)33-4-3-31(46-33)37(29(1)45-30)25-9-17-41-18-10-25;/h1-24,29-30,35-40,45,48H;/q-2;+2
• InChIKey: SHCSCELZDGBQFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7,12,17-tetrakis(pyridin-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-hexaene
• IUPAC Traditional name: 2,7,12,17-tetrakis(pyridin-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-hexaene
• Synonyms: Zinc 5,10,15,20-tetra(4-pyridyl)-21H,23H-porphine

Database IDs

• CAS Number: 31183-11-6
• MDL Number: MFCD00274658
• PubChem SID: 24868719; 162242296
• PubChem CID: 71311328

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -6.0807185
• LogD (pH = 7.4): -4.473984
• Log P: 1.3474
• Molar Refractivity: 190.2298 cm^3
• Polarizability: 74.79016 Å^3
• Polar Surface Area: 85.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Absorption Wavelength: λmax 423 nm

Safety Information

• German water hazard class: 3

Product Information

• Compostion: Dye content, 90%
• Empirical Formula (Hill Notation): C40H24N8Zn

DETAILS

Sigma Aldrich - 452718

Packaging
1 g in glass bottle