1,3-Dedimethyl-1,3-Divinyl Heme

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 0.34 ALOGPS
logS -5.8 ALOGPS
Water Solubility 1.09e-03 g/l ALOGPS
logP 3.05 ChemAxon
IUPAC Name 15,19-bis(2-carboxyethyl)-4,5,9,10-tetraethenyl-14,20-dimethyl-2λ⁵,22,23λ⁵,25-tetraaza-1-ferraoctacyclo[11.9.1.1¹,⁸.1³,²¹.0²,⁶.0¹⁶,²³.0¹⁸,²².0¹¹,²⁵]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium) ChemAxon
Traditional IUPAC Name 15,19-bis(2-carboxyethyl)-4,5,9,10-tetraethenyl-14,20-dimethyl-2λ⁵,22,23λ⁵,25-tetraaza-1-ferraoctacyclo[11.9.1.1¹,⁸.1³,²¹.0²,⁶.0¹⁶,²³.0¹⁸,²².0¹¹,²⁵]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium) ChemAxon
Molecular Weight 640.509 ChemAxon
Monoisotopic Weight 640.177297665 ChemAxon
SMILES CC1=C(CCC(O)=O)C2=CC3=[N+]4C(=CC5=C(C=C)C(C=C)=C6C=C7C(C=C)=C(C=C)C8=[N+]7[Fe@]4(N2C1=C8)N56)C(C)=C3CCC(O)=O ChemAxon
Molecular Formula C36H32FeN4O4 ChemAxon
InChI InChI=1S/C36H34N4O4.Fe/c1-7-21-23(9-3)31-17-32-24(10-4)22(8-2)30(40-32)16-28-20(6)26(12-14-36(43)44)34(38-28)18-33-25(11-13-35(41)42)19(5)27(37-33)15-29(21)39-31;/h7-10,15-18H,1-4,11-14H2,5-6H3,(H4,37,38,39,40,41,42,43,44);/q;+4/p-2/b27-15-,28-16-,29-15-,30-16-,31-17-,32-17-,33-18-,34-18-; ChemAxon
InChIKey InChIKey=NIZBIZUKCKYQSQ-ZSQORRHCSA-L ChemAxon
Polar Surface Area (PSA) 92.22 ChemAxon
Refractivity 179.06 ChemAxon
Polarizability 72.31 ChemAxon
Rotatable Bond Count 10 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 3.26 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 8 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 0 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 1 ChemAxon