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CAS 436798-89-9 Spiro-BDAVBi,2,7-Bis[4-(diphenylaMino)styryl]-9,9-spirobifluoren molecular structure lightbox
CAS RN: 436798-89-9

Spiro-BDAVBi,2,7-Bis[4-(diphenylaMino)styryl]-9,9-spirobifluoren

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4 package records2 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250727 100mg In stock Inquiry
Batchno.20260418 1g Out of stock Inquiry
Batchno.20260618 250mg In stock Inquiry
Batchno.20250131 25mg Out of stock Inquiry
  • Product code: starshine_CAS436798-89-9
  • Purity/Analytical Methods: >99.0%
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436798-89-9 / N,N-diphenyl-4-[2-[7'-[2-[4-(N-phenylanilino)phenyl]ethenyl]-9,9'-spirobi[fluorene]-2'-yl]ethenyl]aniline

Standard CAS: 436798-89-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
436798-89-9
Multi CAS
Yes
Molecular Formula
C65H46N2
Molecular Weight
855.100000
Exact Mass
854.366099
InChI
InChI=1S/C65H46N2/c1-5-17-51(18-6-1)66(52-19-7-2-8-20-52)55-39-33-47(34-40-55)29-31-49-37-43-59-60-44-38-50(46-64(60)65(63(59)45-49)61-27-15-13-25-57(61)58-26-14-16-28-62(58)65)32-30-48-35-41-56(42-36-48)67(53-21-9-3-10-22-53)54-23-11-4-12-24-54/h1-46H/b31-29+,32-30+
InChIKey
MMGCHKNLJDQCDF-JWTBXLROSA-N

Computed Properties

Structural Parameters

Heavy atom count
67
Aromatic heavy atom count
60
Fraction Csp3
0.02
Rotatable bonds
10
H-bond acceptors
2
Molar refractivity
282.85
TPSA
6.48

LogP / Solubility

WLOGP
17.31
MLOGP
15.31
XLogP3
17.4
Consensus LogP
16.67
Log S (ESOL)
-16.05
Class (ESOL)
Insoluble
Log S (Ali)
-19.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-20.79
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)
4.35

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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