(9Z,18Z,26Z,35Z)-37,39,40,41-tetraaza-38-zincadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20,22,24,26,28(40),29(34),30,32,35-nonadecaene

• ChemBase ID: 158545
• Molecular Formular: C36H20N4Zn
• Molecular Mass: 573.9508
• Monoisotopic Mass: 572.09793866
• SMILES: c1cc2c3n4c(c2cc1)C=C1N=C(C=c2n(c(=CC5=NC(=C3)c3c5cccc3)c3c2cccc3)[Zn]4)c2c1cccc2
• Canonical SMILES: c1ccc2c(c1)C1=NC2=Cc2c3ccccc3c3n2[Zn]n2c(=C1)c1ccccc1c2=CC1=NC(=C3)c2c1cccc2
• InChI: InChI=1S/C36H20N4.Zn/c1-2-10-22-21(9-1)29-17-31-23-11-3-4-12-24(23)33(38-31)19-35-27-15-7-8-16-28(27)36(40-35)20-34-26-14-6-5-13-25(26)32(39-34)18-30(22)37-29;/h1-20H;/q-2;+2/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-
• InChIKey: ORWZCRUMXQLWTM-XTPDIVBZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9Z,18Z,26Z,35Z)-37,39,40,41-tetraaza-38-zincadecacyclo[17.17.3.1^1^0,^1^7.1^2^8,^3^5.0^2,^7.0^8,^3^7.0^1^1,^1^6.0^2^0,^2^5.0^2^6,^3^9.0^2^9,^3^4]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20,22,24,26,28(40),29(34),30,32,35-nonadecaene
• IUPAC Traditional name: (9Z,18Z,26Z,35Z)-37,39,40,41-tetraaza-38-zincadecacyclo[17.17.3.1^1^0,^1^7.1^2^8,^3^5.0^2,^7.0^8,^3^7.0^1^1,^1^6.0^2^0,^2^5.0^2^6,^3^9.0^2^9,^3^4]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20,22,24,26,28(40),29(34),30,32,35-nonadecaene
• Synonyms: Zinc 29H,31H-tetrabenzo[b,g,l,q]porphine

Database IDs

• CAS Number: 14586-52-8
• MDL Number: MFCD00209624
• PubChem SID: 162252681; 24866477
• PubChem CID: 12446344

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.625037
• LogD (pH = 7.4): 7.6255927
• Log P: 7.6256
• Molar Refractivity: 159.4788 cm^3
• Polarizability: 74.01917 Å^3
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Absorption Wavelength: λmax 419 nm

Safety Information

• German water hazard class: 3

Product Information

• Compostion: Dye content, 80%
• Empirical Formula (Hill Notation): C36H20N4Zn