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CAS 929895-45-4 Phen-DC3 Trifluoromethanesulfonate molecular structure lightbox
CAS RN: 929895-45-4

Phen-DC3 Trifluoromethanesulfonate

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2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250114 1mg / 5mg Confirm by inquiry Shanghai, Shandong Inquiry
Batchno.20250616 25mg Out of stock Inquiry
  • Product code: starshine_CAS929895-45-4
  • Purity/Analytical Methods: >99.0%
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929895-45-4 / 2-N,9-N-bis(1-methylquinolin-1-ium-3-yl)-1,10-phenanthroline-2,9-dicarboxamide;bis(trifluoromethanesulfonate)

Standard CAS: 929895-45-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
929895-45-4
Multi CAS
Yes
Molecular Formula
C36F6H26N6O8S2
Molecular Weight
848.800000
Exact Mass
848.115773
InChI
InChI=1S/C34H24N6O2.2CHF3O3S/c1-39-19-25(17-23-7-3-5-9-29(23)39)35-33(41)27-15-13-21-11-12-22-14-16-28(38-32(22)31(21)37-27)34(42)36-26-18-24-8-4-6-10-30(24)40(2)20-26;2*2-1(3,4)8(5,6)7/h3-20H,1-2H3;2*(H,5,6,7)
InChIKey
PYJCATLYPXPYHF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
58
Aromatic heavy atom count
34
Fraction Csp3
0.11
Rotatable bonds
4
H-bond acceptors
10
H-bond donors
2
Molar refractivity
194.7
TPSA
206.14

LogP / Solubility

WLOGP
5.35
MLOGP
4.78
XLogP3
5.35
Consensus LogP
5.16
Log S (ESOL)
-8.64
Class (ESOL)
Insoluble
Log S (Ali)
-10.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.09
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.1

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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