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CAS 1355992-59-4 3”,4”,5”,6”-Tetrakis(4′-amino[1,1′-biphenyl]-4-yl)-[1,1′:4′,1”:2”,1”’:4”’,1””-Quinquephenyl]-4,4””-diamine molecular structure lightbox
CAS RN: 1355992-59-4

3”,4”,5”,6”-Tetrakis(4′-amino[1,1′-biphenyl]-4-yl)-[1,1′:4′,1”:2”,1”’:4”’,1””-Quinquephenyl]-4,4””-diamine

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250716 100mg In stock Shanghai, Shandong, Hebei Inquiry
  • Product code: LINT887551
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1355992-59-4 / 4-[4-[2,3,4,5,6-pentakis[4-(4-aminophenyl)phenyl]phenyl]phenyl]aniline

Standard CAS: 1355992-59-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1355992-59-4
Multi CAS
No
Molecular Formula
C78H60N6
Molecular Weight
1081.300000
Exact Mass
1080.487946
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)N)C3=C(C(=C(C(=C3C4=CC=C(C=C4)C5=CC=C(C=C5)N)C6=CC=C(C=C6)C7=CC=C(C=C7)N)C8=CC=C(C=C8)C9=CC=C(C=C9)N)C1=CC=C(C=C1)C1=CC=C(C=C1)N)C1=CC=C(C=C1)C1=CC=C(C=C1)N
InChI
InChI=1S/C78H60N6/c79-67-37-25-55(26-38-67)49-1-13-61(14-2-49)73-74(62-15-3-50(4-16-62)56-27-39-68(80)40-28-56)76(64-19-7-52(8-20-64)58-31-43-70(82)44-32-58)78(66-23-11-54(12-24-66)60-35-47-72(84)48-36-60)77(65-21-9-53(10-22-65)59-33-45-71(83)46-34-59)75(73)63-17-5-51(6-18-63)57-29-41-69(81)42-30-57/h1-48H,79-84H2
InChIKey
KKKHGVGPNTYZRY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
84
Aromatic heavy atom count
78
Rotatable bonds
12
H-bond acceptors
6
H-bond donors
6
Molar refractivity
358.15
TPSA
156.12

LogP / Solubility

WLOGP
19.18
MLOGP
16.99
XLogP3
17.4
Consensus LogP
17.86
Log S (ESOL)
-18.53
Class (ESOL)
Insoluble
Log S (Ali)
-22.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-24.05
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)
4.3

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
9

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