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CAS 2321516-26-9 9H-Carbazole, 9-[2′-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)[1,1′-biphenyl]-3-yl]- molecular structure lightbox
CAS RN: 2321516-26-9

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

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Batchno.20260108 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2321516-26-9
  • Purity/Analytical Methods: >99.0%
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2321516-26-9 / 9-[3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole

Standard CAS: 2321516-26-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2321516-26-9
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=CC=C2C3=CC(=CC=C3)N4C5=CC=CC=C5C6=CC=CC=C64
InChI
InChI=1S/C30H28BNO2/c1-29(2)30(3,4)34-31(33-29)26-17-8-5-14-23(26)21-12-11-13-22(20-21)32-27-18-9-6-15-24(27)25-16-7-10-19-28(25)32/h5-20H,1-4H3
InChIKey
LIYWMDGGIFFLOT-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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