CAS 25510-41-2|38,40-dilithio-2,11,20,29,37,38,39,40-octaazanonacyclo[28.6.1.1^{3,10}.1^{12,19}.1^{21,28}.0^{4,9}.0^{13,18}.0^{22,27}.0^{31,36}]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28...

General Information

Structure

Molecular Formula

C₃₂H₁₆Li₂N₈

Molecular Mass

526.40504

Exact Mass

526.18180165

Charge

InChI

InChI=1S/C32H16N8.2Li/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;;/h1-16H;;/q-2;2*+1

InChIKey

HQQKMOJOCZFMSV-UHFFFAOYSA-N

Canonic Smiles

[Li]n1c2/N=C/3\N=C(c4c3cccc4)/N=c\3/c4c(/c(=N/C5=N/C(=N/c1c1c2cccc1)/c1ccccc51)/n3[Li])cccc4

Isomeric Smiles

[Li]n1/c/2=N\C3=N/C(=N/c4c5ccccc5c(/N=C/5\N=C(/N=c\1/c1c2cccc1)c1c5cccc1)n4[Li])/c1c3cccc1

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

6.712798

LogD (pH = 7.4)

6.7128

Log P

6.7128

Molar Refractivity

156.9528

Polarizability

64.538216

Polar Surface Area

87.2

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

38,40-dilithio-2,11,20,29,37,38,39,40-octaazanonacyclo[28.6.1.1^{3,10}.1^{12,19}.1^{21,28}.0^{4,9}.0^{13,18}.0^{22,27}.0^{31,36}]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

Synonyms

PHTHALOCYANINE LITHIUM SALT

IUPAC Traditional name

Names and Identifiers

Registration numbers

CAS Number

25510-41-2

PubChem SID

162097310

PubChem CID

2735012

Registration numbers