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CAS 1802588-88-0 9-Biphenyl-4-yl-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-9H-carbazole molecular structure lightbox
CAS RN: 1802588-88-0

9-Biphenyl-4-yl-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-9H-carbazole

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  • Product code: starshine_CAS1802588-88-0
  • Purity/Analytical Methods: >99.0%
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1802588-88-0 / 9-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole

Standard CAS: 1802588-88-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1802588-88-0
Multi CAS
No
Molecular Formula
C30H28BNO2
Molecular Weight
445.400000
Exact Mass
445.221309
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C3C4=CC=CC=C4N(C3=CC=C2)C5=CC=C(C=C5)C6=CC=CC=C6
InChI
InChI=1S/C30H28BNO2/c1-29(2)30(3,4)34-31(33-29)25-14-10-16-27-28(25)24-13-8-9-15-26(24)32(27)23-19-17-22(18-20-23)21-11-6-5-7-12-21/h5-20H,1-4H3
InChIKey
OVAUNPNVFAAFQT-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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