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CAS 1809653-01-7 5,5”-di-tert-butyl-5′-(3-(tert-butyl)-5-formyl-4-hydroxyphenyl)-4,4”-dihydroxy-[1,1′:3′,1”-terphenyl]-3,3”-dicarbaldehyde molecular structure lightbox
CAS RN: 1809653-01-7

5,5”-di-tert-butyl-5′-(3-(tert-butyl)-5-formyl-4-hydroxyphenyl)-4,4”-dihydroxy-[1,1′:3′,1”-terphenyl]-3,3”-dicarbaldehyde

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250314 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: LIND887592
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1809653-01-7 / 5-[3,5-bis(3-tert-butyl-5-formyl-4-hydroxyphenyl)phenyl]-3-tert-butyl-2-hydroxybenzaldehyde

Standard CAS: 1809653-01-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1809653-01-7
Multi CAS
No
Molecular Formula
C39H42O6
Molecular Weight
606.700000
Exact Mass
606.298139
SMILES
CC(C)(C)C1=CC(=CC(=C1O)C=O)C2=CC(=CC(=C2)C3=CC(=C(C(=C3)C(C)(C)C)O)C=O)C4=CC(=C(C(=C4)C(C)(C)C)O)C=O
InChI
InChI=1S/C39H42O6/c1-37(2,3)31-16-25(13-28(19-40)34(31)43)22-10-23(26-14-29(20-41)35(44)32(17-26)38(4,5)6)12-24(11-22)27-15-30(21-42)36(45)33(18-27)39(7,8)9/h10-21,43-45H,1-9H3
InChIKey
KHIRIXXJSQJHGV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
45
Aromatic heavy atom count
24
Fraction Csp3
0.31
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
3
Molar refractivity
180.01
TPSA
111.9

LogP / Solubility

WLOGP
9.13
MLOGP
8.09
XLogP3
10.8
Consensus LogP
9.34
Log S (ESOL)
-9.36
Class (ESOL)
Insoluble
Log S (Ali)
-11.13
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.91
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.06

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
4.5

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