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CAS 1660996-72-4 1,1,2,2-tetrakis(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)ethene molecular structure lightbox
CAS RN: 1660996-72-4

1,1,2,2-tetrakis(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)ethene

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5 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250927 100mg In stock Shanghai Inquiry
Batchno.20251205 10g Out of stock Inquiry
Batchno.20251014 1g In stock Shanghai, Shenzhen, Tianjin Inquiry
Batchno.20250926 250mg In stock Shanghai, Shenzhen, Tianjin, Chengdu Inquiry
Batchno.20260225 5g In stock Shenzhen, Chengdu Inquiry
  • Product code: starshine_CAS1660996-72-4
  • Purity/Analytical Methods: >99.0%
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1660996-72-4 / 4,4,5,5-tetramethyl-2-[4-[1,2,2-tris[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]phenyl]-1,3,2-dioxaborolane

Standard CAS: 1660996-72-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1660996-72-4
Multi CAS
No
Molecular Formula
C50H64B4O8
Molecular Weight
836.300000
Exact Mass
836.497340
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C(=C(C3=CC=C(C=C3)B4OC(C(O4)(C)C)(C)C)C5=CC=C(C=C5)B6OC(C(O6)(C)C)(C)C)C7=CC=C(C=C7)B8OC(C(O8)(C)C)(C)C
InChI
InChI=1S/C50H64B4O8/c1-43(2)44(3,4)56-51(55-43)37-25-17-33(18-26-37)41(34-19-27-38(28-20-34)52-57-45(5,6)46(7,8)58-52)42(35-21-29-39(30-22-35)53-59-47(9,10)48(11,12)60-53)36-23-31-40(32-24-36)54-61-49(13,14)50(15,16)62-54/h17-32H,1-16H3
InChIKey
IMKQIUDDYPXPIU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
62
Aromatic heavy atom count
24
Fraction Csp3
0.48
Rotatable bonds
8
H-bond acceptors
8
Molar refractivity
253.65
TPSA
73.84

LogP / Solubility

WLOGP
7.89
MLOGP
7.02
XLogP3
7.89
Consensus LogP
7.6
Log S (ESOL)
-9.75
Class (ESOL)
Insoluble
Log S (Ali)
-12.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.61
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)
-2.22

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

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