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CAS 2351847-81-7 Tetrakis(3-formaldehydebiphenyl)ethylene molecular structure lightbox
CAS RN: 2351847-81-7

Tetrakis(3-formaldehydebiphenyl)ethylene

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250325 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2351847-81-7
  • Purity/Analytical Methods: >99.0%
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2351847-81-7 / 3-[4-[1,2,2-tris[4-(3-formylphenyl)phenyl]ethenyl]phenyl]benzaldehyde

Standard CAS: 2351847-81-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2351847-81-7
Multi CAS
No
Molecular Formula
C54H36O4
Molecular Weight
748.900000
Exact Mass
748.261360
SMILES
C1=CC(=CC(=C1)C2=CC=C(C=C2)C(=C(C3=CC=C(C=C3)C4=CC=CC(=C4)C=O)C5=CC=C(C=C5)C6=CC=CC(=C6)C=O)C7=CC=C(C=C7)C8=CC=CC(=C8)C=O)C=O
InChI
InChI=1S/C54H36O4/c55-33-37-5-1-9-49(29-37)41-13-21-45(22-14-41)53(46-23-15-42(16-24-46)50-10-2-6-38(30-50)34-56)54(47-25-17-43(18-26-47)51-11-3-7-39(31-51)35-57)48-27-19-44(20-28-48)52-12-4-8-40(32-52)36-58/h1-36H
InChIKey
ZLHNVCCXUOKDOB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
58
Aromatic heavy atom count
48
Rotatable bonds
12
H-bond acceptors
4
Molar refractivity
234.08
TPSA
68.28

LogP / Solubility

WLOGP
12.61
MLOGP
11.16
XLogP3
12.3
Consensus LogP
12.02
Log S (ESOL)
-12.25
Class (ESOL)
Insoluble
Log S (Ali)
-14.81
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.44
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.67

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
6.5

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