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CAS 1017967-97-3 2-[4-[3,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane molecular structure lightbox
CAS RN: 1017967-97-3

2-[4-[3,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

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6 package records6 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260116 100mg In stock Shanghai, Tianjin, Wuhan Inquiry
Batchno.20250216 10g In stock Shanghai, Shenzhen Inquiry
Batchno.20250103 1g In stock Shanghai, Shenzhen, Wuhan Inquiry
Batchno.20250427 250mg In stock Shanghai Inquiry
Batchno.20260609 250mg / 1g / 5g / 10g Confirm by inquiry Shanghai, Chongqing 5-7 business days Inquiry
Batchno.20260618 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS1017967-97-3
  • Purity/Analytical Methods: >99.0%
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1017967-97-3 / 2-[4-[3,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2,2'-(5'-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-[1,1':3',1''-terphenyl]-4,4''-diyl)bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane) | 2-[4-[3,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane | MFCD30489708

Standard CAS: 1017967-97-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1017967-97-3
Multi CAS
No
Molecular Formula
C42H51B3O6
Molecular Weight
684.300000
Exact Mass
684.396480
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C3=CC(=CC(=C3)C4=CC=C(C=C4)B5OC(C(O5)(C)C)(C)C)C6=CC=C(C=C6)B7OC(C(O7)(C)C)(C)C
InChI
InChI=1S/C42H51B3O6/c1-37(2)38(3,4)47-43(46-37)34-19-13-28(14-20-34)31-25-32(29-15-21-35(22-16-29)44-48-39(5,6)40(7,8)49-44)27-33(26-31)30-17-23-36(24-18-30)45-50-41(9,10)42(11,12)51-45/h13-27H,1-12H3
InChIKey
JGVPGDYJFWYBLN-UHFFFAOYSA-N
Synonyms
2,2'-(5'-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-[1,1':3',1''-terphenyl]-4,4''-diyl)bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane) 2-[4-[3,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane MFCD30489708 1,3,5-Tris(4-pinacolatoborolane-phenyl)-benzene YSZC105

Computed Properties

Structural Parameters

Heavy atom count
51
Aromatic heavy atom count
24
Fraction Csp3
0.43
Rotatable bonds
6
H-bond acceptors
6
Molar refractivity
209.9
TPSA
55.38

LogP / Solubility

WLOGP
7.59
MLOGP
6.73
XLogP3
7.59
Consensus LogP
7.3
Log S (ESOL)
-8.81
Class (ESOL)
Insoluble
Log S (Ali)
-10.65
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.12
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)
-1.51

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

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