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CAS 1338803-75-0 N-phenyl-N-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-[1,1′-biphenyl]-4-amine molecular structure lightbox
CAS RN: 1338803-75-0

N-phenyl-N-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-[1,1′-biphenyl]-4-amine

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251205 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1338803-75-0
  • Purity/Analytical Methods: >99.0%
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1338803-75-0 / N-phenyl-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

Standard CAS: 1338803-75-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1338803-75-0
Multi CAS
No
Molecular Formula
C30H30BNO2
Molecular Weight
447.400000
Exact Mass
447.236959
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)N(C3=CC=CC=C3)C4=CC=C(C=C4)C5=CC=CC=C5
InChI
InChI=1S/C30H30BNO2/c1-29(2)30(3,4)34-31(33-29)25-17-21-28(22-18-25)32(26-13-9-6-10-14-26)27-19-15-24(16-20-27)23-11-7-5-8-12-23/h5-22H,1-4H3
InChIKey
NVTBFHPXULVYKN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
24
Fraction Csp3
0.2
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
142.28
TPSA
21.7

LogP / Solubility

WLOGP
7.12
MLOGP
6.3
XLogP3
7.12
Consensus LogP
6.85
Log S (ESOL)
-7.29
Class (ESOL)
Insoluble
Log S (Ali)
-8.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.08
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)
-0.39

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
3.5

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