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...

General Information

Structure

Molecular Formula

C₄₀H₃₆FeN₄O₄++

Molecular Mass

692.58324

Exact Mass

692.20859315

Charge

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

Canonic 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

Isomeric 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

Calculated Properties

JChem

Acid pKa

3.5281966

H Acceptors

H Donor

LogD (pH = 5.5)

5.0955353

LogD (pH = 7.4)

5.10927

Log P

3.8714516

Molar Refractivity

194.9056

Polarizability

80.04546

Polar Surface Area

92.22

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

0.38

LOG S

-6.03

Solubility (Water)

7.17e-04 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

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)

Synonyms

2-Phenylheme

IUPAC Traditional name

@2-phenylheme

Names and Identifiers

Registration numbers

PubChem SID

46508548160966982

PubChem CID

17753777

Registration numbers

Properties