![CAS 219537-53-8 5-[2,5-Bis-[2-(1,1,3-trimethyl-1,3-dihydro-benzo[e]indol-2-ylidene)-ethylidene]-cyclopentylidene]-1,3-dimethyl-pyrimidine-2,4,6-trione molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/219537-53-8.gif)
CAS RN: 219537-53-8
5-[2,5-Bis-[2-(1,1,3-trimethyl-1,3-dihydro-benzo[e]indol-2-ylidene)-ethylidene]-cyclopentylidene]-1,3-dimethyl-pyrimidine-2,4,6-trione
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.20250717 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS219537-53-8
- Purity/Analytical Methods: >99.0%
219537-53-8 / 5-[2,5-bis[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
Basic Information
CAS
219537-53-8
Multi CAS
No
Molecular Formula
C45H44N4O3
Molecular Weight
688.900000
Exact Mass
688.341341
SMILES
CC1(C(=CC=C2CCC(=CC=C3C(C4=C(N3C)C=CC5=CC=CC=C54)(C)C)C2=C6C(=O)N(C(=O)N(C6=O)C)C)N(C7=C1C8=CC=CC=C8C=C7)C)C
InChI
InChI=1S/C45H44N4O3/c1-44(2)35(46(5)33-23-19-27-13-9-11-15-31(27)39(33)44)25-21-29-17-18-30(37(29)38-41(50)48(7)43(52)49(8)42(38)51)22-26-36-45(3,4)40-32-16-12-10-14-28(32)20-24-34(40)47(36)6/h9-16,19-26H,17-18H2,1-8H3
InChIKey
SIXBXNKVPLYXOI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
52
Aromatic heavy atom count
20
Fraction Csp3
0.27
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
210.28
TPSA
64.17
LogP / Solubility
WLOGP
8.91
MLOGP
7.9
XLogP3
8.6
Consensus LogP
8.47
Log S (ESOL)
-9.88
Class (ESOL)
Insoluble
Log S (Ali)
-11.64
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.77
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)
-0.6
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
6.5
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