CAS RN: 1186580-77-7
IN1862, 4,4′-(Anthracene-9,10-diylbis(ethyne-2,1-diyl))dianiline
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS1186580-77-7
- Purity/Analytical Methods: >99.0%
1186580-77-7 / 4-[2-[10-[2-(4-aminophenyl)ethynyl]anthracen-9-yl]ethynyl]aniline
4,4'-(Anthracene-9,10-diylbis(ethyne-2,1-diyl))dianiline | 9,10-Bis(4-aminophenylethynyl)anthracene | YSZC627
Basic Information
CAS
1186580-77-7
Multi CAS
No
Molecular Formula
C30H20N2
Molecular Weight
408.500000
Exact Mass
408.162649
SMILES
C1=CC=C2C(=C1)C(=C3C=CC=CC3=C2C#CC4=CC=C(C=C4)N)C#CC5=CC=C(C=C5)N
InChI
InChI=1S/C30H20N2/c31-23-15-9-21(10-16-23)13-19-29-25-5-1-2-6-26(25)30(28-8-4-3-7-27(28)29)20-14-22-11-17-24(32)18-12-22/h1-12,15-18H,31-32H2
InChIKey
QYUAYJVIBVPCQX-UHFFFAOYSA-N
Synonyms
4,4'-(Anthracene-9,10-diylbis(ethyne-2,1-diyl))dianiline
9,10-Bis(4-aminophenylethynyl)anthracene
YSZC627
MFCD34473603
CS-0170140
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
26
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
135.12
TPSA
52.04
LogP / Solubility
WLOGP
5.96
MLOGP
5.27
XLogP3
7.1
Consensus LogP
6.11
Log S (ESOL)
-6.73
Class (ESOL)
Insoluble
Log S (Ali)
-7.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.26
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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