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CAS 39001-64-4 4,4′,4”,4”’-TETRA-TERT-BUTYLPHTHALOCYANINE COPPER molecular structure lightbox
CAS RN: 39001-64-4

4,4′,4”,4”’-TETRA-TERT-BUTYLPHTHALOCYANINE COPPER

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250203 100mg In stock Shanghai Inquiry
Batchno.20260415 1g Out of stock Inquiry
Batchno.20251111 250mg In stock Shanghai, Shenzhen Inquiry
  • Product code: starshine_CAS39001-64-4
  • Purity/Analytical Methods: >99.0%
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39001-64-4 / copper 6,15,24,33-tetratert-butyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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(27),23,25,28,30(37),31(36),32,34-nonadecaene

Standard CAS: 39001-64-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
39001-64-4
Multi CAS
Yes
Molecular Formula
C49H48N8U
Molecular Weight
800.500000
Exact Mass
799.329791
InChI
InChI=1S/C48H48N8.Cu/c1-45(2,3)25-13-17-29-33(21-25)41-49-37(29)54-42-35-23-27(47(7,8)9)15-19-31(35)39(51-42)56-44-36-24-28(48(10,11)12)16-20-32(36)40(52-44)55-43-34-22-26(46(4,5)6)14-18-30(34)38(50-43)53-41;/h13-24H,1-12H3;/q-2;+2
InChIKey
IDACJLJAKMQWEW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
57
Aromatic heavy atom count
40
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
228.79
TPSA
105.54

LogP / Solubility

WLOGP
11.31
MLOGP
10.03
XLogP3
11.31
Consensus LogP
10.88
Log S (ESOL)
-12.45
Class (ESOL)
Insoluble
Log S (Ali)
-14.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.25
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.43

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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