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CAS 143185-79-9 1-BUTYL-2-((E)-3-[1-BUTYLBENZO[CD]INDOL-2(1H)-YLIDENE]-1-PROPENYL)BENZO[CD]INDOLIUM TETRAFLUOROBORATE molecular structure lightbox
CAS RN: 143185-79-9

1-BUTYL-2-((E)-3-[1-BUTYLBENZO[CD]INDOL-2(1H)-YLIDENE]-1-PROPENYL)BENZO[CD]INDOLIUM TETRAFLUOROBORATE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251216 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS143185-79-9
  • Purity/Analytical Methods: >99.0%
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143185-79-9 / (2Z)-1-butyl-2-[(E)-3-(1-butylbenzo[cd]indol-1-ium-2-yl)prop-2-enylidene]benzo[cd]indole tetrafluoroborate

Standard CAS: 143185-79-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
143185-79-9
Multi CAS
No
Molecular Formula
C33H33BF4N2
Molecular Weight
544.400000
Exact Mass
544.267292
SMILES
[B-](F)(F)(F)F.CCCCN\1C2=CC=CC3=C2C(=CC=C3)/C1=C/C=C/C4=[N+](C5=CC=CC6=C5C4=CC=C6)CCCC
InChI
InChI=1S/C33H33N2.BF4/c1-3-5-22-34-28(26-16-7-12-24-14-9-20-30(34)32(24)26)18-11-19-29-27-17-8-13-25-15-10-21-31(33(25)27)35(29)23-6-4-2;2-1(3,4)5/h7-21H,3-6,22-23H2,1-2H3;/q+1;-1
InChIKey
RLDUSRNJMKEHTI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
22
Fraction Csp3
0.24
Rotatable bonds
8
H-bond acceptors
1
Molar refractivity
161.11
TPSA
7.94

LogP / Solubility

WLOGP
9.05
MLOGP
8.01
XLogP3
9.05
Consensus LogP
8.7
Log S (ESOL)
-8.8
Class (ESOL)
Insoluble
Log S (Ali)
-10.56
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.67
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)
0.38

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
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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