CAS 74684-34-7|5,10,15,20-Tetrakis(3,5-dimethoxyphenyl)-21H,23H-porphine|2,7,12,17-tetrakis(3,5-dimethoxyphenyl)-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,1...

General Information

Structure

Molecular Formula

C₅₂H₄₆N₄O₈

Molecular Mass

854.94364

Exact Mass

854.33156445

Charge

InChI

InChI=1S/C52H46N4O8/c1-57-33-17-29(18-34(25-33)58-2)49-41-9-11-43(53-41)50(30-19-35(59-3)26-36(20-30)60-4)45-13-15-47(55-45)52(32-23-39(63-7)28-40(24-32)64-8)48-16-14-46(56-48)51(44-12-10-42(49)54-44)31-21-37(61-5)27-38(22-31)62-6/h9-28,53,56H,1-8H3/b49-41-,49-42-,50-43-,50-45-,51-44-,51-46+,52-47-,52-48+

InChIKey

YNXRFPUCCCJMPX-XDQAANMGSA-N

Canonic Smiles

COc1cc(OC)cc(c1)/C/1=C/2\C=CC(=N2)/C(=c\2/cc/c(=C(/C3=N/C(=C(\c4[nH]c1cc4)/c1cc(OC)cc(c1)OC)/C=C3)\c1cc(OC)cc(c1)OC)/[nH]2)/c1cc(OC)cc(c1)OC

Isomeric Smiles

COc1cc(cc(c1)/C/1=C\2/N=C(/C(=c/3\[nH]/c(=C(\C4=N/C(=C(\c5[nH]c1cc5)/c1cc(cc(c1)OC)OC)/C=C4)/c1cc(cc(c1)OC)OC)/cc3)/c1cc(cc(c1)OC)OC)C=C2)OC

Calculated Properties

JChem

Acid pKa

13.987158

H Acceptors

H Donor

LogD (pH = 5.5)

9.8336735

LogD (pH = 7.4)

9.957904

Log P

9.959611

Molar Refractivity

244.707

Polarizability

105.128365

Polar Surface Area

131.2

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

5,10,15,20-Tetrakis(3,5-dimethoxyphenyl)-21H,23H-porphine

IUPAC Traditional name

2,7,12,17-tetrakis(3,5-dimethoxyphenyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene

IUPAC name

2,7,12,17-tetrakis(3,5-dimethoxyphenyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem CID

PubChem SID

Registration numbers

Properties