CAS RN: 1884694-93-2
IDT-C6benzene-Dialdehyde
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1884694-93-2
- Purity/Analytical Methods: >99.0%
1884694-93-2 / 9,9,18,18-tetrakis(4-hexylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-dicarbaldehyde
Basic Information
CAS
1884694-93-2
Multi CAS
No
Molecular Formula
C66H74O2S2
Molecular Weight
963.400000
Exact Mass
962.513024
SMILES
CCCCCCC1=CC=C(C=C1)C2(C3=CC4=C(C=C3C5=C2C=C(S5)C=O)C(C6=C4SC(=C6)C=O)(C7=CC=C(C=C7)CCCCCC)C8=CC=C(C=C8)CCCCCC)C9=CC=C(C=C9)CCCCCC
InChI
InChI=1S/C66H74O2S2/c1-5-9-13-17-21-47-25-33-51(34-26-47)65(52-35-27-48(28-36-52)22-18-14-10-6-2)59-43-58-60(44-57(59)63-61(65)41-55(45-67)69-63)66(62-42-56(46-68)70-64(58)62,53-37-29-49(30-38-53)23-19-15-11-7-3)54-39-31-50(32-40-54)24-20-16-12-8-4/h25-46H,5-24H2,1-4H3
InChIKey
LHURKHLVGWQJBS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
70
Aromatic heavy atom count
40
Fraction Csp3
0.39
Rotatable bonds
26
H-bond acceptors
4
Molar refractivity
298.96
TPSA
34.14
LogP / Solubility
WLOGP
18.65
MLOGP
16.51
XLogP3
22.3
Consensus LogP
19.15
Log S (ESOL)
-16.27
Class (ESOL)
Insoluble
Log S (Ali)
-20.93
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-24.52
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)
4.65
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
7
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