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CAS 2252187-21-4 Tetrakis(4-aminobiphenyl)ethylene molecular structure lightbox
CAS RN: 2252187-21-4

Tetrakis(4-aminobiphenyl)ethylene

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250423 100mg In stock Inquiry
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  • Product code: LINT887122
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2252187-21-4 / 4-[4-[1,2,2-tris[4-(4-aminophenyl)phenyl]ethenyl]phenyl]aniline

Standard CAS: 2252187-21-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2252187-21-4
Multi CAS
No
Molecular Formula
C50H40N4
Molecular Weight
696.900000
Exact Mass
696.325297
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)N)C(=C(C3=CC=C(C=C3)C4=CC=C(C=C4)N)C5=CC=C(C=C5)C6=CC=C(C=C6)N)C7=CC=C(C=C7)C8=CC=C(C=C8)N
InChI
InChI=1S/C50H40N4/c51-45-25-17-37(18-26-45)33-1-9-41(10-2-33)49(42-11-3-34(4-12-42)38-19-27-46(52)28-20-38)50(43-13-5-35(6-14-43)39-21-29-47(53)30-22-39)44-15-7-36(8-16-44)40-23-31-48(54)32-24-40/h1-32H,51-54H2
InChIKey
OQHFHGCJRSWUPI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
54
Aromatic heavy atom count
48
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
4
Molar refractivity
230.18
TPSA
104.08

LogP / Solubility

WLOGP
11.69
MLOGP
10.35
XLogP3
11.7
Consensus LogP
11.25
Log S (ESOL)
-11.66
Class (ESOL)
Insoluble
Log S (Ali)
-13.72
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.85
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.33

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

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