![CAS 1174006-40-6 2,2′-MeO-Spiro-TPD, 2,2′-Bis[N,N-bis(4-Methoxy-phenyl)aMino] molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1174006-40-6.gif)
CAS RN: 1174006-40-6
2,2′-MeO-Spiro-TPD, 2,2′-Bis[N,N-bis(4-Methoxy-phenyl)aMino]
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| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260429 | 1g | Out of stock | Inquiry |
- Product code: starshine_CAS1174006-40-6
- Purity/Analytical Methods: >99.0%
1174006-40-6 / 2-N,2-N,2-N',2-N'-tetrakis(4-methoxyphenyl)-9,9'-spirobi[fluorene]-2,2'-diamine
2,2'-Bis[N,N-bis(4-methoxyphenyl)amino]9,9-spiro-bifluorene | 2,2'-MeO-Spiro-TPD, 2,2'-Bis[N,N-bis(4-Methoxy-phenyl)aMino] | N2,N2,N2',N2'-Tetrakis(4-methoxyphenyl)-9,9'-spirobi[fluorene]-2,2'-diamine
Basic Information
CAS
1174006-40-6
Multi CAS
No
Molecular Formula
C53H42N2O4
Molecular Weight
770.900000
Exact Mass
770.314458
SMILES
COC1=CC=C(C=C1)N(C2=CC=C(C=C2)OC)C3=CC4=C(C=C3)C5=CC=CC=C5C46C7=CC=CC=C7C8=C6C=C(C=C8)N(C9=CC=C(C=C9)OC)C1=CC=C(C=C1)OC
InChI
InChI=1S/C53H42N2O4/c1-56-41-23-13-35(14-24-41)54(36-15-25-42(57-2)26-16-36)39-21-31-47-45-9-5-7-11-49(45)53(51(47)33-39)50-12-8-6-10-46(50)48-32-22-40(34-52(48)53)55(37-17-27-43(58-3)28-18-37)38-19-29-44(59-4)30-20-38/h5-34H,1-4H3
InChIKey
BXSXNLBKCNVUGA-UHFFFAOYSA-N
Synonyms
2,2'-Bis[N,N-bis(4-methoxyphenyl)amino]9,9-spiro-bifluorene
2,2'-MeO-Spiro-TPD, 2,2'-Bis[N,N-bis(4-Methoxy-phenyl)aMino]
N2,N2,N2',N2'-Tetrakis(4-methoxyphenyl)-9,9'-spirobi[fluorene]-2,2'-diamine
2-N,2-N,2-N',2-N'-tetrakis(4-methoxyphenyl)-9,9'-spirobi[fluorene]-2,2'-diamine
SCHEMBL259184
Computed Properties
Structural Parameters
Heavy atom count
59
Aromatic heavy atom count
48
Fraction Csp3
0.09
Rotatable bonds
10
H-bond acceptors
6
Molar refractivity
238.31
TPSA
43.4
LogP / Solubility
WLOGP
13
MLOGP
11.51
XLogP3
12.7
Consensus LogP
12.4
Log S (ESOL)
-12.75
Class (ESOL)
Insoluble
Log S (Ali)
-15.27
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.66
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)
1.81
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
8.5
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