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CAS 26857-61-4 Tin(IV) 2,3-Naphthalocyanine Dichloride molecular structure lightbox
CAS RN: 26857-61-4

Tin(IV) 2,3-Naphthalocyanine Dichloride

  • Product code: SSC-125202
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 26857-61-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

26857-61-4 / 54,54-dichloro-13,26,39,52,53,55,56,57-octaza-54-stannatetradecacyclo[25.25.3.114,25.140,51.02,11.04,9.012,53.015,24.017,22.028,37.030,35.038,55.041,50.043,48]heptapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(57),26,28,30,32,34,36,38,40(56),41,43,45,47,49,51-heptacosaene

Standard CAS: 26857-61-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
26857-61-4
Multi CAS
No
Molecular Formula
C48H24Cl2N8Sn
Molecular Weight
902.400000
Exact Mass
902.052301
SMILES
C1=CC=C2C=C3C(=CC2=C1)C4=NC5=C6C=C7C=CC=CC7=CC6=C8N5[Sn](N9C(=NC3=N4)C1=CC2=CC=CC=C2C=C1C9=NC1=NC(=N8)C2=CC3=CC=CC=C3C=C21)(Cl)Cl
InChI
InChI=1S/C48H24N8.2ClH.Sn/c1-2-10-26-18-34-33(17-25(26)9-1)41-49-42(34)54-44-37-21-29-13-5-6-14-30(29)22-38(37)46(51-44)56-48-40-24-32-16-8-7-15-31(32)23-39(40)47(52-48)55-45-36-20-28-12-4-3-11-27(28)19-35(36)43(50-45)53-41;;;/h1-24H;2*1H;/q-2;;;+4/p-2
InChIKey
DQQMDUNOVOLBEK-UHFFFAOYSA-L

Computed Properties

Structural Parameters

Heavy atom count
59
Aromatic heavy atom count
46
H-bond acceptors
8
Molar refractivity
242.82
TPSA
84.02

LogP / Solubility

WLOGP
10.46
MLOGP
9.29
XLogP3
10.46
Consensus LogP
10.07
Log S (ESOL)
-12.6
Class (ESOL)
Insoluble
Log S (Ali)
-14.51
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.21
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.8

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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