![CAS 805246-78-0 [1,1′:4′,1”:3”,1”’:4”’,1””-Quinquephenyl]-4,4””-dicarboxaldehyde, 5”-(4′-formyl[1,1′-biphenyl]-4-yl)- (9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/805246-78-0.gif)
CAS RN: 805246-78-0
[1,1′:4′,1”:3”,1”’:4”’,1””-Quinquephenyl]-4,4””-dicarboxaldehyde, 5”-(4′-formyl[1,1′-biphenyl]-4-yl)- (9CI)
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: starshine_CAS805246-78-0
- Purity/Analytical Methods: >99.0%
805246-78-0 / 4-[4-[3,5-bis[4-(4-formylphenyl)phenyl]phenyl]phenyl]benzaldehyde
Basic Information
CAS
805246-78-0
Multi CAS
Yes
Molecular Formula
C45H30O3
Molecular Weight
618.700000
Exact Mass
618.219495
InChI
InChI=1S/C45H30O3/c46-28-31-1-7-34(8-2-31)37-13-19-40(20-14-37)43-25-44(41-21-15-38(16-22-41)35-9-3-32(29-47)4-10-35)27-45(26-43)42-23-17-39(18-24-42)36-11-5-33(30-48)6-12-36/h1-30H
InChIKey
FRMCVETXKAMMJA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
48
Aromatic heavy atom count
42
Rotatable bonds
9
H-bond acceptors
3
Molar refractivity
195.22
TPSA
51.21
LogP / Solubility
WLOGP
11.13
MLOGP
9.84
XLogP3
10.1
Consensus LogP
10.36
Log S (ESOL)
-10.74
Class (ESOL)
Insoluble
Log S (Ali)
-12.67
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14
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)
1.41
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
6
Customers Also Viewed
-
(6-Hydroxy-2,3-dihydrobenzofuran-3-yl)acetic Acid Methyl Ester
- CAS RN: 805250-17-3
- Product Code: SSC-189328
-
[1,1-Biphenyl]-3-carboxaldehyde,4-hydroxy-2,6-dimethyl-(9CI)
- CAS RN: 805250-31-1
- Product Code: SSC-189329
-
2-AMino-5,6-dihydro-4H-benzothiazol -7-one hydrobroMide
- CAS RN: 805250-54-8
- Product Code: starshine_CAS805250-54-8
- Purity/Analytical method: >99.0%
-
-
2-BROMO-5-CHLORO-8-METHYL-8H-IMIDAZO[4,5-D]THIAZOLO[5,4-B]PYRIDINE
- CAS RN: 805319-85-1
- Product Code: starshine_CAS805319-85-1
- Purity/Analytical method: >99.0%
-
Metaxalone USP RC C
- CAS RN: 805972-34-3
- Product Code: starshine_CAS805972-34-3
- Purity/Analytical method: >99.0%
![CAS 805250-31-1 [1,1-Biphenyl]-3-carboxaldehyde,4-hydroxy-2,6-dimethyl-(9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/805250-31-1.gif)
![CAS 805319-85-1 2-BROMO-5-CHLORO-8-METHYL-8H-IMIDAZO[4,5-D]THIAZOLO[5,4-B]PYRIDINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/805319-85-1.gif)
