(1Z,6Z,12Z,17Z)-21,23,24,25-tetraaza-22-ferrahexacyclo[9.9.3.1^{3,6}.1^{13,16}.0^{8,23}.0^{18,21}]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene-22,22,22-tris(ylium)|(1Z,6Z,12Z,17Z)-21,23,2...

General Information

Structure

Molecular Formula

C₂₀H₁₂FeN₄+++

Molecular Mass

364.18108

Exact Mass

364.0411339

Charge

InChI

InChI=1S/C20H12N4.Fe/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;/h1-12H;/q-2;+5/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;

InChIKey

ORDDZWUXFDJWPR-QDJBTJTOSA-N

Canonic Smiles

C1=CC2=NC1=Cc1ccc3n1[Fe+3]n1c(=C2)ccc1=CC1=NC(=C3)C=C1

Isomeric Smiles

c1cc2=CC3=NC(=Cc4ccc5C=C6C=CC(=N6)C=c1n2[Fe+3]n45)C=C3

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

4.7642694

LogD (pH = 7.4)

4.766768

Log P

4.7668

Molar Refractivity

93.678

Polarizability

43.200565

Polar Surface Area

35.64

Rotatable Bonds

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

2.81

LOG S

-6.61

Solubility (Water)

1.32e-04 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

(1Z,6Z,12Z,17Z)-21,23,24,25-tetraaza-22-ferrahexacyclo[9.9.3.1^{3,6}.1^{13,16}.0^{8,23}.0^{18,21}]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene-22,22,22-tris(ylium)

IUPAC name

(1Z,6Z,12Z,17Z)-21,23,24,25-tetraaza-22-ferrahexacyclo[9.9.3.1^{3,6}.1^{13,16}.0^{8,23}.0^{18,21}]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene-22,22,22-tris(ylium)

Synonyms

Porphyrin Fe(III)

Names and Identifiers

Registration numbers

PubChem SID

46508850160964943

PubChem CID

1196373970789206

Registration numbers

Properties

No Data Available

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