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CAS 1311408-02-2 9-(4′-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,1′-biphenyl]-4-yl)-9H-carbazole molecular structure lightbox
CAS RN: 1311408-02-2

9-(4′-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,1′-biphenyl]-4-yl)-9H-carbazole

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  • Product code: LINT916604
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1311408-02-2 / 9-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole

Standard CAS: 1311408-02-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1311408-02-2
Multi CAS
No
Molecular Formula
C30H28BNO2
Molecular Weight
445.400000
Exact Mass
445.221309
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C3=CC=C(C=C3)N4C5=CC=CC=C5C6=CC=CC=C64
InChI
InChI=1S/C30H28BNO2/c1-29(2)30(3,4)34-31(33-29)23-17-13-21(14-18-23)22-15-19-24(20-16-22)32-27-11-7-5-9-25(27)26-10-6-8-12-28(26)32/h5-20H,1-4H3
InChIKey
ROYFLNYWQSCHKL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
25
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
141.93
TPSA
23.39

LogP / Solubility

WLOGP
6.75
MLOGP
5.97
XLogP3
6.75
Consensus LogP
6.49
Log S (ESOL)
-7.2
Class (ESOL)
Insoluble
Log S (Ali)
-8.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.52
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)
-0.64

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
4

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