(14S,15S)-5,9-bis(2-carboxyethyl)-14,19-diethenyl-4,10,15,20-tetramethyl-17-phenyl-2$l^{5},22,23$l^{5},25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,16(23),17,19,21(24)-decaene-2,23-bis(ylium)

• ChemBase ID: 2204
• Molecular Formular: C40H38FeN4O4++
• Molecular Mass: 694.59912
• Monoisotopic Mass: 694.22424322
• SMILES: C[C@H]1[C@H](C=C)C2=Cc3c(C)c(CCC(=O)O)c4C=C5C(=C(C)C6=[N+]5[Fe]5(n7c(=C6)c(C)c(C=C)c7=C(c6ccccc6)C1=[N+]25)n34)CCC(=O)O
• Canonical SMILES: C=Cc1c(C)c2=CC3=[N+]4[Fe]56n2c1=C(c1ccccc1)C1=[N+]5C(=Cc2n6c(C=C4C(=C3C)CCC(=O)O)c(c2C)CCC(=O)O)[C@H]([C@@H]1C)C=C
• InChI: InChI=1S/C40H40N4O4.Fe/c1-7-26-24(6)39-38(25-12-10-9-11-13-25)40-27(8-2)21(3)32(43-40)18-30-22(4)28(14-16-36(45)46)34(41-30)20-35-29(15-17-37(47)48)23(5)31(42-35)19-33(26)44-39;/h7-13,18-20,24,26H,1-2,14-17H2,3-6H3,(H4,41,42,43,44,45,46,47,48);/q;+4/p-2/t24-,26-;/m0./s1
• InChIKey: QYZKGXFDXHPSJI-YLQNXEDKSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: (14S,15S)-5,9-bis(2-carboxyethyl)-14,19-diethenyl-4,10,15,20-tetramethyl-17-phenyl-2$l^{5},22,23$l^{5},25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,16(23),17,19,21(24)-decaene-2,23-bis(ylium)
• IUPAC Traditional name: @12-phenylheme
• Synonyms: 12-Phenylheme

Database IDs

• PubChem SID: 46505538; 160965657
• PubChem CID: 46936394

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1864257
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.571749
• LogD (pH = 7.4): 3.5780663
• Log P: 2.3401515
• Molar Refractivity: 194.3846 cm^3
• Polarizability: 78.79531 Å^3
• Polar Surface Area: 92.22 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 0.65
• LOG S: -6.13
• Solubility (Water): 5.68e-04 g/l

DETAILS

DrugBank - DB02468

Drug information: experimental