CAS RN: 1305335-06-1
9H-Fluorene-9,9-dihexanamine, N,N,N’,N’-tetraethyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1305335-06-1
- Purity/Analytical Methods: >99.0%
1305335-06-1 / 6-[9-[6-(diethylamino)hexyl]-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]-N,N-diethylhexan-1-amine
Basic Information
CAS
1305335-06-1
Multi CAS
No
Molecular Formula
C45H74B2N2O4
Molecular Weight
728.700000
Exact Mass
728.583469
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)C4=C(C3(CCCCCCN(CC)CC)CCCCCCN(CC)CC)C=C(C=C4)B5OC(C(O5)(C)C)(C)C
InChI
InChI=1S/C45H74B2N2O4/c1-13-48(14-2)31-23-19-17-21-29-45(30-22-18-20-24-32-49(15-3)16-4)39-33-35(46-50-41(5,6)42(7,8)51-46)25-27-37(39)38-28-26-36(34-40(38)45)47-52-43(9,10)44(11,12)53-47/h25-28,33-34H,13-24,29-32H2,1-12H3
InChIKey
NLUVVRACWXXQSK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
53
Aromatic heavy atom count
12
Fraction Csp3
0.73
Rotatable bonds
20
H-bond acceptors
6
Molar refractivity
225.84
TPSA
43.4
LogP / Solubility
WLOGP
9.14
MLOGP
8.1
XLogP3
9.14
Consensus LogP
8.79
Log S (ESOL)
-8.96
Class (ESOL)
Insoluble
Log S (Ali)
-12.13
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.38
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
Yes
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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