(1Z,6Z,12Z,17Z)-4,20-bis(2-carboxyethyl)-9,14-diethenyl-5,10,15,19-tetramethyl-21,23,24,25-tetraaza-22-ferrahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-22-ylium chloride

• ChemBase ID: 182098
• Molecular Formular: C34H32ClFeN4O4
• Molecular Mass: 651.94028
• Monoisotopic Mass: 651.1461457
• SMILES: n12c3=CC4=NC(=Cc5n(c(C=C6N=C(C=c1c(c3CCC(=O)O)C)C(=C6C=C)C)c(c5C=C)C)[Fe+]2)C(=C4CCC(=O)O)C.[Cl-]
• Canonical SMILES: C=CC1=C(C)C2=NC1=Cc1c(C)c(c3n1[Fe+]n1c(=C2)c(C)c(c1=CC1=NC(=C3)C(=C1CCC(=O)O)C)CCC(=O)O)C=C.[Cl-]
• InChI: InChI=1S/C34H34N4O4.ClH.Fe/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);1H;/q;;+3/p-3/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-
• InChIKey: BTIJJDXEELBZFS-HXFTUNQESA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: (1Z,6Z,12Z,17Z)-4,20-bis(2-carboxyethyl)-9,14-diethenyl-5,10,15,19-tetramethyl-21,23,24,25-tetraaza-22-ferrahexacyclo[9.9.3.1^3,^6.1^1^3,^1^6.0^8,^2^3.0^1^8,^2^1]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-22-ylium chloride
• IUPAC Traditional name: (1Z,6Z,12Z,17Z)-4,20-bis(2-carboxyethyl)-9,14-diethenyl-5,10,15,19-tetramethyl-21,23,24,25-tetraaza-22-ferrahexacyclo[9.9.3.1^3,^6.1^1^3,^1^6.0^8,^2^3.0^1^8,^2^1]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-22-ylium chloride

Database IDs

• PubChem SID: 164238008
• PubChem CID: 52993227

CALCULATED PROPERTIES

• Acid pKa: 3.5988936
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 5.143113
• LogD (pH = 7.4): 1.8482336
• Log P: 8.107429
• Molar Refractivity: 165.0326 cm^3
• Polarizability: 69.22813 Å^3
• Polar Surface Area: 110.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: Cl-
• Classification: Derivatives & analogs of Natural Compounds