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CAS 1268491-07-1 9H-Carbazole, 9-(1-octylnonyl)-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- molecular structure lightbox
CAS RN: 1268491-07-1

9H-Carbazole, 9-(1-octylnonyl)-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251011 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1268491-07-1
  • Purity/Analytical Methods: >99.0%
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1268491-07-1 / 9-heptadecan-9-yl-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole

Standard CAS: 1268491-07-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1268491-07-1
Multi CAS
No
Molecular Formula
C41H65B2NO4
Molecular Weight
657.600000
Exact Mass
657.509970
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)N(C4=C3C=C(C=C4)B5OC(C(O5)(C)C)(C)C)C(CCCCCCCC)CCCCCCCC
InChI
InChI=1S/C41H65B2NO4/c1-11-13-15-17-19-21-23-33(24-22-20-18-16-14-12-2)44-36-27-25-31(42-45-38(3,4)39(5,6)46-42)29-34(36)35-30-32(26-28-37(35)44)43-47-40(7,8)41(9,10)48-43/h25-30,33H,11-24H2,1-10H3
InChIKey
SFGKAUGBXUZFIC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
48
Aromatic heavy atom count
13
Fraction Csp3
0.71
Rotatable bonds
17
H-bond acceptors
5
Molar refractivity
205.9
TPSA
41.85

LogP / Solubility

WLOGP
10.44
MLOGP
9.24
XLogP3
10.44
Consensus LogP
10.04
Log S (ESOL)
-9.57
Class (ESOL)
Insoluble
Log S (Ali)
-12.49
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.64
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)
0.68

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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