Compound Summary for: CID 70691054

Molecular Formula: C44H38Cl4MgN8+2   Molecular Weight: 844.94312   InChIKey: UKRFXYQVFAFXKG-UHFFFAOYSA-K
Compound Information
CID 70691054
Create Date: 2013-02-04
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 844.94312 [g/mol]
Molecular FormulaC44H38Cl4MgN8+2
H-Bond Donor2
H-Bond Acceptor6
Rotatable Bond Count4
Exact Mass844.179446
MonoIsotopic Mass842.182396
Topological Polar Surface Area72.9
Heavy Atom Count57
Formal Charge2
Complexity1070
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count6
Descriptors
IUPAC Namemagnesium;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin;tetrachloride
InChIInChI=1S/C44H37N8.4ClH.Mg/c1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31;;;;;/h5-28H,1-4H3,(H,45,46,47,48);4*1H;/q+3;;;;;+2/p-3
InChIKeyUKRFXYQVFAFXKG-UHFFFAOYSA-K
Canonical SMILESC[N+]1=CC=C(C=C1)C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=[N+](C=C7)C)C8=CC=[N+](C=C8)C)C9=CC=[N+](C=C9)C)N3.[Mg+2].[Cl-].[Cl-].[Cl-].[Cl-]
Isomeric SMILESC[N+]1=CC=C(C=C1)C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=[N+](C=C7)C)C8=CC=[N+](C=C8)C)C9=CC=[N+](C=C9)C)N3.[Mg+2].[Cl-].[Cl-].[Cl-].[Cl-]
Old Version Substance Information