![CAS 647036-07-5 Cyclic-Oligo Bis[(1R,2R)-(+)-1,2-cyclohexanediaMino-N,N’-bis(3,3′-di-t-butylsalicylidene) cobalt(III)triflate]-5,5′-bis(2-carboxyethyl)ether molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/647036-07-5.gif)
CAS RN: 647036-07-5
Cyclic-Oligo Bis[(1R,2R)-(+)-1,2-cyclohexanediaMino-N,N’-bis(3,3′-di-t-butylsalicylidene) cobalt(III)triflate]-5,5′-bis(2-carboxyethyl)ether
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250317 | 1g | Out of stock | Inquiry |
- Product code: starshine_CAS647036-07-5
- Purity/Analytical Methods: >99.0%
647036-07-5 / cobalt;(4R,9R,33R,38R)-14,28,43,57-tetratert-butyl-13,29,42,58-tetrahydroxy-17,21,25,46,50,54-hexaoxa-3,10,32,39-tetrazaheptacyclo[53.3.1.112,16.126,30.141,45.04,9.033,38]dohexaconta-1(58),2,10,12,14,16(62),26(61),27,29,31,39,41,43,45(60),55(59),56-hexadecaene-18,24,47,53-tetrone;bis(trifluoromethanesulfonic acid)
Basic Information
CAS
647036-07-5
Multi CAS
Yes
Molecular Formula
C71F6H90N4O22S2
Molecular Weight
1603.500000
Exact Mass
1602.415790
InChI
InChI=1S/C68H88N4O14.2CHF3O3S.2Co/c1-65(2,3)49-33-45-29-41(61(49)77)37-69-53-17-13-14-18-54(53)70-38-42-30-46(34-50(62(42)78)66(4,5)6)85-59(75)23-27-82-28-24-60(76)86-48-32-44(64(80)52(36-48)68(10,11)12)40-72-56-20-16-15-19-55(56)71-39-43-31-47(35-51(63(43)79)67(7,8)9)84-58(74)22-26-81-25-21-57(73)83-45;2*2-1(3,4)8(5,6)7;;/h29-40,53-56,77-80H,13-28H2,1-12H3;2*(H,5,6,7);;/q;;;2*+3/p-6
InChIKey
SIAQWINTZTZEOS-UHFFFAOYSA-H
Computed Properties
Structural Parameters
Heavy atom count
104
Aromatic heavy atom count
24
Fraction Csp3
0.54
Rotatable bonds
4
H-bond acceptors
22
H-bond donors
6
Molar refractivity
367.54
TPSA
362.76
LogP / Solubility
WLOGP
13.11
MLOGP
11.7
XLogP3
13.11
Consensus LogP
12.64
Log S (ESOL)
-18.21
Class (ESOL)
Insoluble
Log S (Ali)
-22.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-20.96
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.19
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
10
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