12-Phenylheme

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as metallotetrapyrroles. These are polycyclic compounds containing a tetrapyrrole skeleton combined with a metal atom.

Metallotetrapyrroles

Organic compounds

Organoheterocyclic compounds

Tetrapyrroles and derivatives

Metallotetrapyrroles

Calculated Property

kind Value Source
logP 0.65 ALOGPS
logS -6.1 ALOGPS
Water Solubility 5.68e-04 g/l ALOGPS
logP 2.34 ChemAxon
IUPAC Name (14S,15S)-5,9-bis(2-carboxyethyl)-14,19-diethenyl-4,10,15,20-tetramethyl-17-phenyl-2λ⁵,22,23λ⁵,25-tetraaza-1-ferraoctacyclo[11.9.1.1¹,⁸.1³,²¹.0²,⁶.0¹⁶,²³.0¹⁸,²².0¹¹,²⁵]pentacosa-2,4,6,8,10,12,16(23),17,19,21(24)-decaene-2,23-bis(ylium) ChemAxon
Traditional IUPAC Name 12-phenylheme ChemAxon
Molecular Weight 694.599 ChemAxon
Monoisotopic Weight 694.224247857 ChemAxon
SMILES C[C@H]1[C@H](C=C)C2=CC3=C(C)C(CCC(O)=O)=C4C=C5C(CCC(O)=O)=C(C)C6=[N+]5[Fe]5(N34)N3C(=C6)C(C)=C(C=C)C3=C(C1=[N+]25)C1=CC=CC=C1 ChemAxon
Molecular Formula C40H38FeN4O4 ChemAxon
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 ChemAxon
InChIKey InChIKey=QYZKGXFDXHPSJI-YLQNXEDKSA-L ChemAxon
Polar Surface Area (PSA) 92.22 ChemAxon
Refractivity 194.38 ChemAxon
Polarizability 77.28 ChemAxon
Rotatable Bond Count 9 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 3.19 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 9 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 0 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 1 ChemAxon

Target within organism

  • Heme oxygenase 1 : in Human