CAS RN: 1539314-80-1
7-Bromo-9,9-diphenyl-9H-fluorene-2-carbonitrile
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4 package records0 with current stock2 grade groups
- Product code: starshine_CAS1539314-80-1
- Purity/Analytical Methods: >99.0%
1539314-80-1 / 7-bromo-9,9-diphenylfluorene-2-carbonitrile
Basic Information
CAS
1539314-80-1
Multi CAS
No
Molecular Formula
C26H16BrN
Molecular Weight
422.300000
Exact Mass
421.046610
SMILES
C1=CC=C(C=C1)C2(C3=C(C=CC(=C3)C#N)C4=C2C=C(C=C4)Br)C5=CC=CC=C5
InChI
InChI=1S/C26H16BrN/c27-21-12-14-23-22-13-11-18(17-28)15-24(22)26(25(23)16-21,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-16H
InChIKey
XTFIVSQOMMRRPU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
24
Fraction Csp3
0.04
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
116.16
TPSA
23.79
LogP / Solubility
WLOGP
6.68
MLOGP
5.91
XLogP3
7.1
Consensus LogP
6.56
Log S (ESOL)
-7.17
Class (ESOL)
Insoluble
Log S (Ali)
-7.85
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.19
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)
-0.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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