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CAS 1398053-00-3 1,3,6,8-tetrakis(4,4,5 ,5-tetramethyl- 1,3 ,2-dioxaborolan-2-yl)pyrene molecular structure lightbox
CAS RN: 1398053-00-3

1,3,6,8-tetrakis(4,4,5 ,5-tetramethyl- 1,3 ,2-dioxaborolan-2-yl)pyrene

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7 package records7 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250820 100mg In stock Shanghai Inquiry
Batchno.20251108 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai 8-10 business days Inquiry
Batchno.20250108 10g In stock Shanghai Inquiry
Batchno.20251217 1g In stock Shanghai, Tianjin Inquiry
Batchno.20260519 250mg In stock Shanghai, Tianjin Inquiry
Batchno.20260110 25g In stock Shanghai Inquiry
Batchno.20250807 5g In stock Shanghai, Tianjin Inquiry
  • Product code: starshine_CAS1398053-00-3
  • Purity/Analytical Methods: >99.0%
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1398053-00-3 / 4,4,5,5-tetramethyl-2-[3,6,8-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-1-yl]-1,3,2-dioxaborolane

Standard CAS: 1398053-00-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1398053-00-3
Multi CAS
No
Molecular Formula
C40H54B4O8
Molecular Weight
706.100000
Exact Mass
706.419089
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C3C=CC4=C(C=C(C5=C4C3=C2C=C5)B6OC(C(O6)(C)C)(C)C)B7OC(C(O7)(C)C)(C)C)B8OC(C(O8)(C)C)(C)C
InChI
InChI=1S/C40H54B4O8/c1-33(2)34(3,4)46-41(45-33)27-21-28(42-47-35(5,6)36(7,8)48-42)24-19-20-26-30(44-51-39(13,14)40(15,16)52-44)22-29(25-18-17-23(27)31(24)32(25)26)43-49-37(9,10)38(11,12)50-43/h17-22H,1-16H3
InChIKey
LVHDPHZXHAGSPT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
52
Aromatic heavy atom count
16
Fraction Csp3
0.6
Rotatable bonds
4
H-bond acceptors
8
Molar refractivity
213.01
TPSA
73.84

LogP / Solubility

WLOGP
5.78
MLOGP
5.15
XLogP3
5.78
Consensus LogP
5.57
Log S (ESOL)
-7.82
Class (ESOL)
Insoluble
Log S (Ali)
-9.52
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.53
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.92

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

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