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CAS 1396165-20-0 9,9′-(4,4′-sulfonylbis(4,1-phenylene))bis(3,6-di-tert -butyl-9H -carbazole) molecular structure lightbox
CAS RN: 1396165-20-0

9,9′-(4,4′-sulfonylbis(4,1-phenylene))bis(3,6-di-tert -butyl-9H -carbazole)

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Batchno.20250405 25mg / 100mg / 500mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1396165-20-0
  • Purity/Analytical Methods: >99.0%
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1396165-20-0 / 3,6-ditert-butyl-9-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]sulfonylphenyl]carbazole

Standard CAS: 1396165-20-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1396165-20-0
Multi CAS
No
Molecular Formula
C52H56N2O2S
Molecular Weight
773.100000
Exact Mass
772.406250
SMILES
CC(C)(C)C1=CC2=C(C=C1)N(C3=C2C=C(C=C3)C(C)(C)C)C4=CC=C(C=C4)S(=O)(=O)C5=CC=C(C=C5)N6C7=C(C=C(C=C7)C(C)(C)C)C8=C6C=CC(=C8)C(C)(C)C
InChI
InChI=1S/C52H56N2O2S/c1-49(2,3)33-13-25-45-41(29-33)42-30-34(50(4,5)6)14-26-46(42)53(45)37-17-21-39(22-18-37)57(55,56)40-23-19-38(20-24-40)54-47-27-15-35(51(7,8)9)31-43(47)44-32-36(52(10,11)12)16-28-48(44)54/h13-32H,1-12H3
InChIKey
BYVDHRISGUVOPW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
57
Aromatic heavy atom count
38
Fraction Csp3
0.31
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
241.81
TPSA
44

LogP / Solubility

WLOGP
13.9
MLOGP
12.3
XLogP3
15.6
Consensus LogP
13.93
Log S (ESOL)
-13.62
Class (ESOL)
Insoluble
Log S (Ali)
-15.94
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.71
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
2.44

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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