CAS RN: 20466-00-6
9,9′-Diethyl-9H,9’H-3,3′-bicarbazole
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock1 grade group
- Product code: ICTD5387
- Purity/Analytical Methods: >97.0%(N)
20466-00-6 / 9-ethyl-3-(9-ethylcarbazol-3-yl)carbazole
Basic Information
CAS
20466-00-6
Multi CAS
No
Molecular Formula
C28H24N2
Molecular Weight
388.500000
Exact Mass
388.193949
SMILES
CCN1C2=C(C=C(C=C2)C3=CC4=C(C=C3)N(C5=CC=CC=C54)CC)C6=CC=CC=C61
InChI
InChI=1S/C28H24N2/c1-3-29-25-11-7-5-9-21(25)23-17-19(13-15-27(23)29)20-14-16-28-24(18-20)22-10-6-8-12-26(22)30(28)4-2/h5-18H,3-4H2,1-2H3
InChIKey
FHYBJLCZRQQVAM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
26
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
129.23
TPSA
9.86
LogP / Solubility
WLOGP
7.61
MLOGP
6.72
XLogP3
7
Consensus LogP
7.11
Log S (ESOL)
-7.49
Class (ESOL)
Insoluble
Log S (Ali)
-8.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.86
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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