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CAS 1681007-44-2 TU-3 [for organic electronics] molecular structure lightbox
CAS RN: 1681007-44-2

TU-3 [for organic electronics]

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250915 50mg In stock Shanghai, Chongqing Inquiry
  • Product code: ICTT3924
  • Purity/Analytical Methods: >99.0%(HPLC)
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1681007-44-2 / 4-[5-[8-[5-(4-cyano-3-dodecylphenyl)thiophen-2-yl]-5lambda4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thiophen-2-yl]-2-dodecylbenzonitrile

Standard CAS: 1681007-44-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1681007-44-2
Multi CAS
No
Molecular Formula
C52H60N6S4
Molecular Weight
897.300000
Exact Mass
896.376231
SMILES
CCCCCCCCCCCCC1=C(C=CC(=C1)C2=CC=C(S2)C3=C4C(=C(C5=NSN=C35)C6=CC=C(S6)C7=CC(=C(C=C7)C#N)CCCCCCCCCCCC)N=S=N4)C#N
InChI
InChI=1S/C52H60N6S4/c1-3-5-7-9-11-13-15-17-19-21-23-37-33-39(25-27-41(37)35-53)43-29-31-45(59-43)47-49-51(57-61-55-49)48(52-50(47)56-62-58-52)46-32-30-44(60-46)40-26-28-42(36-54)38(34-40)24-22-20-18-16-14-12-10-8-6-4-2/h25-34H,3-24H2,1-2H3
InChIKey
JGTAHXKMXPGCMD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
62
Aromatic heavy atom count
31
Fraction Csp3
0.46
Rotatable bonds
26
H-bond acceptors
9
Molar refractivity
266.98
TPSA
98.08

LogP / Solubility

WLOGP
17.88
MLOGP
15.82
XLogP3
20.7
Consensus LogP
18.13
Log S (ESOL)
-15.32
Class (ESOL)
Insoluble
Log S (Ali)
-19.83
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-23.45
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)
4.5

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501

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