12-Phenylheme|(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}....

General Information

Structure

Molecular Formula

C₄₀H₃₈FeN₄O₄++

Molecular Mass

694.59912

Exact Mass

694.22424322

Charge

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

Canonic 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

Isomeric 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

Calculated Properties

JChem

Acid pKa

3.1864257

H Acceptors

H Donor

LogD (pH = 5.5)

3.571749

LogD (pH = 7.4)

3.5780663

Log P

2.3401515

Molar Refractivity

194.3846

Polarizability

78.79531

Polar Surface Area

92.22

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

0.65

LOG S

-6.13

Solubility (Water)

5.68e-04 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

12-Phenylheme

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

Names and Identifiers

Registration numbers

PubChem SID

46505538160965657

PubChem CID

46936394

Registration numbers

Properties

No Data Available

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