![CAS 189363-47-1 2,2′,7,7′-Tetrakis(diphenylamino)-9,9′-spirobi[9H-fluorene] molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/t3634-jpgcontextbwfzdgvyfhjvb3r8ntazodz8aw1hz2uvanblz3xoyzgvadk0lzg5mzi3mtcymzixntgvvdm2mzquanbnfgnmytvlowmyndbmzdczy2rkzmu3mjllmdgym2qxzdvinwi2ytllnzy2mdk0ztzkogu1ota2ztu0ntu2nzvlmmq.jpeg)
CAS RN: 189363-47-1
2,2′,7,7′-Tetrakis(diphenylamino)-9,9′-spirobi[9H-fluorene]
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock1 grade group
- Product code: ICTT3634
- Purity/Analytical Methods: >98.0%(HPLC)
189363-47-1 / 2-N,2-N,2-N',2-N',7-N,7-N,7-N',7-N'-octakis-phenyl-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine
Basic Information
CAS
189363-47-1
Multi CAS
No
Molecular Formula
C73H52N4
Molecular Weight
985.200000
Exact Mass
984.419198
SMILES
C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC4=C(C=C3)C5=C(C46C7=C(C=CC(=C7)N(C8=CC=CC=C8)C9=CC=CC=C9)C1=C6C=C(C=C1)N(C1=CC=CC=C1)C1=CC=CC=C1)C=C(C=C5)N(C1=CC=CC=C1)C1=CC=CC=C1
InChI
InChI=1S/C73H52N4/c1-9-25-53(26-10-1)74(54-27-11-2-12-28-54)61-41-45-65-66-46-42-62(75(55-29-13-3-14-30-55)56-31-15-4-16-32-56)50-70(66)73(69(65)49-61)71-51-63(76(57-33-17-5-18-34-57)58-35-19-6-20-36-58)43-47-67(71)68-48-44-64(52-72(68)73)77(59-37-21-7-22-38-59)60-39-23-8-24-40-60/h1-52H
InChIKey
MQRCTQVBZYBPQE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
77
Aromatic heavy atom count
72
Fraction Csp3
0.01
Rotatable bonds
12
H-bond acceptors
4
Molar refractivity
321.47
TPSA
12.96
LogP / Solubility
WLOGP
19.91
MLOGP
17.61
XLogP3
19.3
Consensus LogP
18.94
Log S (ESOL)
-18.39
Class (ESOL)
Insoluble
Log S (Ali)
-22.01
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-24.03
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)
5.41
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10
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