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CAS 1252914-65-0 IN1656, 5-(3-(5-bromothiophen-2-yl)-5,7-bis(2-ethylhexyl)-4,8-dioxo-4,8-dihydrobenzo[1,2-c:4,5-c’]dithiophen-1-yl)thiophene-2-carbaldehyde molecular structure lightbox
CAS RN: 1252914-65-0

IN1656, 5-(3-(5-bromothiophen-2-yl)-5,7-bis(2-ethylhexyl)-4,8-dioxo-4,8-dihydrobenzo[1,2-c:4,5-c’]dithiophen-1-yl)thiophene-2-carbaldehyde

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250407 100mg / 250mg / 1g Confirm by inquiry Shanghai 8-10 business days Inquiry
  • Product code: starshine_CAS1252914-65-0
  • Purity/Analytical Methods: >99.0%
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1252914-65-0 / 1-N,6-N-diphenyl-1-N,6-N-bis(6-phenyldibenzofuran-4-yl)pyrene-1,6-diamine

Standard CAS: 1252914-65-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1252914-65-0
Multi CAS
No
Molecular Formula
C64H40N2O2
Molecular Weight
869.000000
Exact Mass
868.308979
SMILES
C1=CC=C(C=C1)C2=CC=CC3=C2OC4=C3C=CC=C4N(C5=CC=CC=C5)C6=C7C=CC8=C9C7=C(C=CC9=C(C=C8)N(C1=CC=CC=C1)C1=CC=CC2=C1OC1=C2C=CC=C1C1=CC=CC=C1)C=C6
InChI
InChI=1S/C64H40N2O2/c1-5-17-41(18-6-1)47-25-13-27-49-51-29-15-31-57(63(51)67-61(47)49)65(45-21-9-3-10-22-45)55-39-35-43-34-38-54-56(40-36-44-33-37-53(55)59(43)60(44)54)66(46-23-11-4-12-24-46)58-32-16-30-52-50-28-14-26-48(62(50)68-64(52)58)42-19-7-2-8-20-42/h1-40H
InChIKey
XEGZHLZHNKUXJP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
68
Aromatic heavy atom count
66
Rotatable bonds
8
H-bond acceptors
4
Molar refractivity
284.94
TPSA
32.76

LogP / Solubility

WLOGP
18.66
MLOGP
16.5
XLogP3
18.2
Consensus LogP
17.79
Log S (ESOL)
-17.17
Class (ESOL)
Insoluble
Log S (Ali)
-20.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-21.75
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
5.22

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
9.5

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