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CAS 2376616-77-0 9-(4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)naphthalen-1-yl)-9H-carbazole molecular structure lightbox
CAS RN: 2376616-77-0

9-(4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)naphthalen-1-yl)-9H-carbazole

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  • Product code: starshine_CAS2376616-77-0
  • Purity/Analytical Methods: >99.0%
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2376616-77-0 / 9-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]carbazole

Standard CAS: 2376616-77-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2376616-77-0
Multi CAS
No
Molecular Formula
C34H30BNO2
Molecular Weight
495.400000
Exact Mass
495.236959
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C3=CC=C(C4=CC=CC=C43)N5C6=CC=CC=C6C7=CC=CC=C75
InChI
InChI=1S/C34H30BNO2/c1-33(2)34(3,4)38-35(37-33)24-19-17-23(18-20-24)25-21-22-32(27-12-6-5-11-26(25)27)36-30-15-9-7-13-28(30)29-14-8-10-16-31(29)36/h5-22H,1-4H3
InChIKey
BFFXXXBVLJULNS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
29
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
159.44
TPSA
23.39

LogP / Solubility

WLOGP
7.9
MLOGP
6.99
XLogP3
7.9
Consensus LogP
7.6
Log S (ESOL)
-8.26
Class (ESOL)
Insoluble
Log S (Ali)
-9.33
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.8
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)
-0.13

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
6

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