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CAS 1374854-57-5 2,3,6,7,10,11-hexa(4′-aminophenyl) trimethylene molecular structure lightbox
CAS RN: 1374854-57-5

2,3,6,7,10,11-hexa(4′-aminophenyl) trimethylene

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260317 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1374854-57-5
  • Purity/Analytical Methods: >99.0%
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1374854-57-5 / 4-[3,6,7,10,11-pentakis(4-aminophenyl)triphenylen-2-yl]aniline

Standard CAS: 1374854-57-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1374854-57-5
Multi CAS
No
Molecular Formula
C54H42N6
Molecular Weight
774.900000
Exact Mass
774.347095
SMILES
C1=CC(=CC=C1C2=C(C=C3C(=C2)C4=CC(=C(C=C4C5=CC(=C(C=C35)C6=CC=C(C=C6)N)C7=CC=C(C=C7)N)C8=CC=C(C=C8)N)C9=CC=C(C=C9)N)C1=CC=C(C=C1)N)N
InChI
InChI=1S/C54H42N6/c55-37-13-1-31(2-14-37)43-25-49-50(26-44(43)32-3-15-38(56)16-4-32)52-28-46(34-7-19-40(58)20-8-34)48(36-11-23-42(60)24-12-36)30-54(52)53-29-47(35-9-21-41(59)22-10-35)45(27-51(49)53)33-5-17-39(57)18-6-33/h1-30H,55-60H2
InChIKey
UBWBEBPEAWLAOY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
60
Aromatic heavy atom count
54
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
6
Molar refractivity
258.05
TPSA
156.12

LogP / Solubility

WLOGP
12.64
MLOGP
11.19
XLogP3
10.5
Consensus LogP
11.44
Log S (ESOL)
-12.88
Class (ESOL)
Insoluble
Log S (Ali)
-15.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.91
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)
1.53

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
7.5

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