![CAS 1426332-00-4 N-Phenyl-2-hexyl[60]fulleropyrrolidine molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/p2744-jpgcontextbwfzdgvyfhjvb3r8ndu2mdh8aw1hz2uvanblz3xomtkvadmxlzg5mzixnzk0ndm3ndivudi3ndquanbnfgrlywnjyzk5mdzkngy4zwyzotkyytnkotmxyzczmdfkywiwnzexzmnlnzhmmmi5mjc4ztc4ogyymwy2ngu0owm.jpeg)
CAS RN: 1426332-00-4
N-Phenyl-2-hexyl[60]fulleropyrrolidine
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250207 | 10mg | Out of stock | 15 business days | Inquiry |
- Product code: ICTP2744
- Purity/Analytical Methods: >98.0%(HPLC)
1426332-00-4 / N-Phenyl-2-hexyl[60]fulleropyrrolidine
Basic Information
CAS
1426332-00-4
Multi CAS
No
Molecular Formula
C74H21N
Molecular Weight
924.000000
Exact Mass
923.167400
SMILES
CCCCCCC1C23C4=C5C6=C7C8=C9C%10=C%11C%12=C%13C%14=C%10C%10=C9C9=C%15C%16=C%17C%18=C%19C%20=C%21C%22=C%23C%24=C%25C%26=C(C6=C8C%11=C%26C%12=C%24C%22=C%13C%20=C%14C%18=C%10%16)C6=C%25C8=C(C2=C65)C2=C5C3(CN1C1=CC=CC=C1)C(=C%15C4=C79)C%17=C5C%19=C%21C2=C%238
InChI
InChI=1S/C74H21N/c1-2-3-4-8-11-14-74-71-65-59-49-37-29-21-17-15-16-19-23(21)31(37)41-35-27(19)28-20(16)24-22-18(15)26-25(17)33-39(29)47-53-43(33)44-34(26)40-30(22)38-32(24)42-36(28)46-45(35)57(51(41)59)67(71)68-58(46)52(42)60-50(38)56-48(40)54(44)62-61(53)69(63(65)55(47)49)73(74,70(62)64(56)66(60)72(68)74)12-75(14)13-9-6-5-7-10-13/h5-7,9-10,14H,2-4,8,11-12H2,1H3
InChIKey
CPXPMQOHHXXOFH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
75
Aromatic heavy atom count
64
Fraction Csp3
0.14
Rotatable bonds
6
H-bond acceptors
1
Molar refractivity
320.21
TPSA
3.24
LogP / Solubility
WLOGP
20.15
MLOGP
17.82
XLogP3
20.3
Consensus LogP
19.42
Log S (ESOL)
-18.5
Class (ESOL)
Insoluble
Log S (Ali)
-21.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-23.11
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)
5.95
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
10
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