iron(4+) ion 10-(2-carboxyethyl)-5,19-diethenyl-4,9,18-trimethyl-15-(prop-1-en-2-yl)-2$l^{4}-oxa-14,20,21,22-tetraazatetracyclo[15.2.1.1^{3,6}.1^{8,11}]docosa-1,3(22),4,6,8,10,12,14,16,18-decaen-2-y...

General Information

Structure

Molecular Formula

C₃₀H₂₉FeN₄O₃+++

Molecular Mass

549.42126

Exact Mass

549.15890331

Charge

InChI

InChI=1S/C30H30N4O3.Fe/c1-8-20-19(7)29-34-27(20)15-25-18(6)22(10-11-28(35)36)23(32-25)12-13-31-24(16(3)4)14-26-17(5)21(9-2)30(33-26)37-29;/h8-9,12-15H,1-3,10-11H2,4-7H3,(H2-,31,32,33,34,35,36);/q;+4/p-1

InChIKey

QNHRNHLUNLNYAK-UHFFFAOYSA-M

Canonic Smiles

C=CC1=C(C)C2=N/C/1=C\c1[n-]c(c(c1C)CCC(=O)O)/C=C\N=C(/C=c/1\[n-]/c(=[O+]\2)/c(C=C)c1C)\C(=C)C.[Fe+4]

Isomeric Smiles

[Fe+4].CC(=C)/C/1=N/C=C\c2c(CCC(=O)O)c(C)c([n-]2)/C=C/2\N=C(/[O+]=c/3\[n-]/c(=C1)/c(C)c3C=C)C(=C2C=C)C

Calculated Properties

JChem

Acid pKa

3.7358944

H Acceptors

H Donor

LogD (pH = 5.5)

6.118733

LogD (pH = 7.4)

4.0434194

Log P

7.2627263

Molar Refractivity

149.8945

Polarizability

57.254475

Polar Surface Area

102.0

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

6.06

LOG S

-5.76

Solubility (Water)

1.22e-03 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

iron(4+) ion 10-(2-carboxyethyl)-5,19-diethenyl-4,9,18-trimethyl-15-(prop-1-en-2-yl)-2$l^{4}-oxa-14,20,21,22-tetraazatetracyclo[15.2.1.1^{3,6}.1^{8,11}]docosa-1,3(22),4,6,8,10,12,14,16,18-decaen-2-ylium-20,21-diide

Synonyms

Verdoheme

IUPAC name

Names and Identifiers

Registration numbers

PubChem CID

23644280

PubChem SID

46506747160967780

Registration numbers

Properties

No Data Available