CAS 77474-61-4|2,9,16,23-四苯氧基-29H,31H-酞菁|6,15,24,33-tetraphenoxy-2,11,20,29,37,38,39,40-octaazanonacyclo[28.6.1.13,10.112,1<su...

General Information

Structure

Molecular Formula

C₅₆H₃₄N₈O₄

Molecular Mass

882.92036

Exact Mass

882.27030161

Charge

InChI

InChI=1S/C56H34N8O4/c1-5-13-33(14-6-1)65-37-21-25-41-45(29-37)53-57-49(41)62-54-47-31-39(67-35-17-9-3-10-18-35)23-27-43(47)51(59-54)64-56-48-32-40(68-36-19-11-4-12-20-36)24-28-44(48)52(60-56)63-55-46-30-38(66-34-15-7-2-8-16-34)22-26-42(46)50(58-55)61-53/h1-32H,(H2,57,58,59,60,61,62,63,64)

InChIKey

YQCQRPXVCLGQGD-UHFFFAOYSA-N

Canonic Smiles

c1ccc(cc1)Oc1ccc2c(c1)C1=N/C/2=N\c2[nH]c(c3c2cc(cc3)Oc2ccccc2)/N=C/2\N=C(/N=c/3\[nH]/c(=N\1)/c1ccc(cc31)Oc1ccccc1)c1c2cc(cc1)Oc1ccccc1

Isomeric Smiles

c1ccc(cc1)Oc1ccc2c(c1)c1[nH]c2/N=C/2\N=C(/N=c\3/c4cc(ccc4/c(=N/C4=N/C(=N\1)/c1c4cc(cc1)Oc1ccccc1)/[nH]3)Oc1ccccc1)c1c2cc(cc1)Oc1ccccc1

Calculated Properties

JChem

Acid pKa

14.050455

H Acceptors

H Donor

LogD (pH = 5.5)

12.490309

LogD (pH = 7.4)

12.490312

Log P

12.490312

Molar Refractivity

260.6946

Polarizability

103.46233

Polar Surface Area

145.84

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

2,9,16,23-四苯氧基-29H,31H-酞菁2,9,16,23-Tetraphenoxy-29H,31H-phthalocyanine

IUPAC name

6,15,24,33-tetraphenoxy-2,11,20,29,37,38,39,40-octaazanonacyclo[28.6.1.1³,¹⁰.1¹²,¹⁹.1²¹,²⁸.0⁴,⁹.0¹³,¹⁸.0²²,²⁷.0³¹,³⁶]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene

IUPAC Traditional name