![CAS 1135933-71-9 6-Butoxy-2-((1E,3E,5Z)-5-(6-butoxy-1-butylbenzo[cd]indol-2(1H)-ylidene)penta-1,3-dien-1-yl)-1- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1135933-71-9.gif)
CAS RN: 1135933-71-9
6-Butoxy-2-((1E,3E,5Z)-5-(6-butoxy-1-butylbenzo[cd]indol-2(1H)-ylidene)penta-1,3-dien-1-yl)-1-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251013 | 10mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1135933-71-9
- Purity/Analytical Methods: >99.0%
1135933-71-9 / (2Z)-6-butoxy-2-[(2E,4E)-5-(6-butoxy-1-butylbenzo[cd]indol-1-ium-2-yl)penta-2,4-dienylidene]-1-butylbenzo[cd]indole tetrafluoroborate
6-Butoxy-2-[5-(6-butoxy-1-butyl-1H-benzo[cd]indol-2-ylidene)-penta-1,3-dienyl]-1-butyl-benzo[cd]indolium tetrafluoroborate | 6-Butoxy-2-(5-(6-butoxy-1-butyl-1H-benzo(cd)indol-2-ylidene)-penta-1,3-dienyl)-1-butyl-benzo(cd)indolium tetrafluoroborate | RefChem:541311
Basic Information
CAS
1135933-71-9
Multi CAS
Yes
Molecular Formula
C43H51BF4N2O2
Molecular Weight
714.700000
Exact Mass
714.397972
SMILES
[B-](F)(F)(F)F.CCCCN\1C2=C3C(=C(C=C2)OCCCC)C=CC=C3/C1=C/C=C/C=C/C4=[N+](C5=C6C4=CC=CC6=C(C=C5)OCCCC)CCCC
InChI
InChI=1S/C43H51N2O2.BF4/c1-5-9-28-44-36(32-18-16-20-34-40(46-30-11-7-3)26-24-38(44)42(32)34)22-14-13-15-23-37-33-19-17-21-35-41(47-31-12-8-4)27-25-39(43(33)35)45(37)29-10-6-2;2-1(3,4)5/h13-27H,5-12,28-31H2,1-4H3;/q+1;-1
InChIKey
NCTUSKWHDCUZCT-UHFFFAOYSA-N
Synonyms
6-Butoxy-2-[5-(6-butoxy-1-butyl-1H-benzo[cd]indol-2-ylidene)-penta-1,3-dienyl]-1-butyl-benzo[cd]indolium tetrafluoroborate
6-Butoxy-2-(5-(6-butoxy-1-butyl-1H-benzo(cd)indol-2-ylidene)-penta-1,3-dienyl)-1-butyl-benzo(cd)indolium tetrafluoroborate
RefChem:541311
812-728-3
6-butoxy-2-((1E,3E,5Z)-5-(6-butoxy-1-butylbenzo[cd]indol-2(1H)-ylidene)penta-1,3-dien-1-yl)-1-butylbenzo[cd]indol-1-ium tetrafluoroborate
Computed Properties
Structural Parameters
Heavy atom count
52
Aromatic heavy atom count
22
Fraction Csp3
0.37
Rotatable bonds
17
H-bond acceptors
3
Molar refractivity
211.06
TPSA
26.4
LogP / Solubility
WLOGP
11.96
MLOGP
10.59
XLogP3
11.96
Consensus LogP
11.5
Log S (ESOL)
-11
Class (ESOL)
Insoluble
Log S (Ali)
-14.06
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.28
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.42
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
5.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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