zinc(2+) ion 4,20-bis(2-carboxyethyl)-9,14-diethenyl-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene-21,23-diide

• ChemBase ID: 303150
• Molecular Formular: C34H32N4O4Zn
• Molecular Mass: 626.02228
• Monoisotopic Mass: 624.17149752
• SMILES: Cc1c2/C=C/3\N=C(/C=c\4/c(c(/c(=C/C5=N/C(=C\c(c1CCC(=O)O)[n-]2)/C(=C5C)CCC(=O)O)/[n-]4)C=C)C)C(=C3C)C=C.[Zn+2]
• Canonical SMILES: C=CC1=C(C)/C/2=C/c3[n-]c(c(c3C)CCC(=O)O)/C=C/3\N=C(/C=c/4\[n-]/c(=C\C1=N2)/c(C)c4C=C)C(=C3CCC(=O)O)C.[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-RGGAHWMASA-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,^1^1.1^1^3,^1^6]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene-21,23-diide
• IUPAC Traditional 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,^1^1.1^1^3,^1^6]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene-21,23-diide
• Synonyms: Protoporphyrin IX zinc(II); Zinc protoporphyrin; 原卟啉锌

Database IDs

• CAS Number: 15442-64-5
• EC Number: 239-455-7
• MDL Number: MFCD00011612

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

Physical Property

• Apperance: Crystalline

Safety Information

• RTECS: ZG9210300
• TSCA Listed: 是

Product Information

• Purity: 96%