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CAS 1818888-42-4 tetrakis(4-tetrazolylphenyl)ethylene molecular structure lightbox
CAS RN: 1818888-42-4

tetrakis(4-tetrazolylphenyl)ethylene

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251009 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1818888-42-4
  • Purity/Analytical Methods: >99.0%
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1818888-42-4 / 5-[4-[1,2,2-tris[4-(1H-tetrazol-5-yl)phenyl]ethenyl]phenyl]-1H-tetrazole

Standard CAS: 1818888-42-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1818888-42-4
Multi CAS
No
Molecular Formula
C30H20N16
Molecular Weight
604.600000
Exact Mass
604.205685
SMILES
C1=CC(=CC=C1C2=NN=NN2)C(=C(C3=CC=C(C=C3)C4=NN=NN4)C5=CC=C(C=C5)C6=NN=NN6)C7=CC=C(C=C7)C8=NN=NN8
InChI
InChI=1S/C30H20N16/c1-9-21(27-31-39-40-32-27)10-2-17(1)25(18-3-11-22(12-4-18)28-33-41-42-34-28)26(19-5-13-23(14-6-19)29-35-43-44-36-29)20-7-15-24(16-8-20)30-37-45-46-38-30/h1-16H,(H,31,32,39,40)(H,33,34,41,42)(H,35,36,43,44)(H,37,38,45,46)
InChIKey
DVKHXGSRMCOASY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
44
Rotatable bonds
8
H-bond acceptors
12
H-bond donors
4
Molar refractivity
163.47
TPSA
217.84

LogP / Solubility

WLOGP
3.41
MLOGP
3.05
XLogP3
5.1
Consensus LogP
3.85
Log S (ESOL)
-5.92
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.98
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.38
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.98

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
6.5

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