zinc(2+) ion 4,20-bis(2-carboxyethyl)-9,14-diethenyl-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene-21,23-diide

• ChemBase ID: 105881
• Molecular Formular: C34H32N4O4Zn
• Molecular Mass: 626.02228
• Monoisotopic Mass: 624.17149752
• SMILES: [Zn+2].Cc1c(CCC(=O)O)/c/2=C/C3=N/C(=C/c4c(C=C)c(C)c([n-]4)/C=C/4\N=C(/C=c/1\[n-]2)C(=C4C=C)C)/C(=C3CCC(=O)O)C
• Canonical SMILES: C=CC1=C(C)C2=N/C/1=C\c1[n-]c(c(c1C)C=C)/C=C\1/N=C(/C=c/3\[n-]/c(=C\2)/c(C)c3CCC(=O)O)C(=C1C)CCC(=O)O.[Zn+2]
• InChI: InChI=1S/C34H34N4O4.Zn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15+,29-14-,30-15-,31-16-,32-16+
• InChIKey: FUTVBRXUIKZACV-YGIPKINFSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: zinc(2+) ion 4,20-bis(2-carboxyethyl)-9,14-diethenyl-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene-21,23-diide
• IUPAC Traditional name: zinc, ion (zn2+) 4,20-bis(2-carboxyethyl)-9,14-diethenyl-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene-21,23-diide
• Synonyms: ZINC(II) PROTOPORPHYRIN IX

Database IDs

• CAS Number: 15442-64-5
• PubChem SID: 162092678
• PubChem CID: 455799

CALCULATED PROPERTIES

• Acid pKa: 3.6825151
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 5.600841
• LogD (pH = 7.4): 2.2467244
• Log P: 6.7771406
• Molar Refractivity: 165.0326 cm^3
• Polarizability: 66.59303 Å^3
• Polar Surface Area: 126.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 2-8°C
• European Hazard Symbols: Flammable (F); Nature polluting (N)
• UN Number: 3077
• Hazard Class: 9
• Packing Group: III
• Australian Hazchem: 2X
• Risk Statements: R:15-17-58
• Safety Statements: S:7/8-61
• Emergency Response Guidebook(ERG) Number: 171