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CAS 1862220-96-9 Hexa(4-formylphenyl)benzene molecular structure lightbox
CAS RN: 1862220-96-9

Hexa(4-formylphenyl)benzene

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250709 1g In stock Shanghai, Shandong, Chongqing Inquiry
Batchno.20260203 250mg In stock Shanghai, Shandong Inquiry
Batchno.20250903 5g In stock Shandong Inquiry
  • Product code: starshine_CAS1862220-96-9
  • Purity/Analytical Methods: >99.0%
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1862220-96-9 / 4-[2,3,4,5,6-pentakis(4-formylphenyl)phenyl]benzaldehyde

Standard CAS: 1862220-96-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1862220-96-9
Multi CAS
No
Molecular Formula
C48H30O6
Molecular Weight
702.700000
Exact Mass
702.204239
SMILES
C1=CC(=CC=C1C=O)C2=C(C(=C(C(=C2C3=CC=C(C=C3)C=O)C4=CC=C(C=C4)C=O)C5=CC=C(C=C5)C=O)C6=CC=C(C=C6)C=O)C7=CC=C(C=C7)C=O
InChI
InChI=1S/C48H30O6/c49-25-31-1-13-37(14-2-31)43-44(38-15-3-32(26-50)4-16-38)46(40-19-7-34(28-52)8-20-40)48(42-23-11-36(30-54)12-24-42)47(41-21-9-35(29-53)10-22-41)45(43)39-17-5-33(27-51)6-18-39/h1-30H
InChIKey
ZEWLDMCNKITHSO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
54
Aromatic heavy atom count
42
Rotatable bonds
12
H-bond acceptors
6
Molar refractivity
211.38
TPSA
102.42

LogP / Solubility

WLOGP
10.56
MLOGP
9.36
XLogP3
8.5
Consensus LogP
9.47
Log S (ESOL)
-10.64
Class (ESOL)
Insoluble
Log S (Ali)
-12.95
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.44
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.49

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

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