5,9-bis(2-carboxyethyl)-14,19-diethenyl-4,10,15,20-tetramethyl-7-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-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium)

• ChemBase ID: 3543
• Molecular Formular: C40H36FeN4O4++
• Molecular Mass: 692.58324
• Monoisotopic Mass: 692.20859315
• SMILES: Cc1c2C=C3C(=C(C)C4=[N+]3[Fe]35n6c(=CC7=[N+]3C(=C(c3ccccc3)c(n25)c1CCC(=O)O)C(=C7C)CCC(=O)O)c(C)c(C=C)c6=C4)C=C
• Canonical SMILES: C=Cc1c(C)c2=CC3=[N+]4[Fe]56n2c1=CC1=[N+]5C(=Cc2n6c(C(=C4C(=C3C)CCC(=O)O)c3ccccc3)c(c2C)CCC(=O)O)C(=C1C)C=C
• InChI: InChI=1S/C40H38N4O4.Fe/c1-7-26-21(3)30-18-32-23(5)28(14-16-36(45)46)39(43-32)38(25-12-10-9-11-13-25)40-29(15-17-37(47)48)24(6)33(44-40)20-35-27(8-2)22(4)31(42-35)19-34(26)41-30;/h7-13,18-20H,1-2,14-17H2,3-6H3,(H4,41,42,43,44,45,46,47,48);/q;+4/p-2/b30-18-,31-19-,32-18-,33-20-,34-19-,35-20-,39-38-,40-38-
• InChIKey: RHCCVTLDOSIQDM-NULOGZTHSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,9-bis(2-carboxyethyl)-14,19-diethenyl-4,10,15,20-tetramethyl-7-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-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium)
• IUPAC Traditional name: @2-phenylheme
• Synonyms: 2-Phenylheme

Database IDs

• PubChem SID: 46508548; 160966982
• PubChem CID: 17753777

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): 5.0955353
• LogD (pH = 7.4): 5.10927
• Log P: 3.8714516
• Molar Refractivity: 194.9056 cm^3
• Polarizability: 80.04546 Å^3
• Polar Surface Area: 92.22 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false
• Acid pKa: 3.5281966
• H Acceptors: 4

ALOGPS 2.1

• Log P: 0.38
• LOG S: -6.03
• Solubility (Water): 7.17e-04 g/l

DETAILS

DrugBank - DB03906

Drug information: experimental