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CAS 65664-81-5 4,4′-Dianilino-1,1′-binaphthyl-5,5′-disulfonic acid dipotassium salt molecular structure lightbox
CAS RN: 65664-81-5

4,4′-Dianilino-1,1′-binaphthyl-5,5′-disulfonic acid dipotassium salt

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Batchno.20260309 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS65664-81-5
  • Purity/Analytical Methods: >99.0%
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65664-81-5 / dipotassium;8-anilino-5-(4-anilino-5-sulfonatonaphthalen-1-yl)naphthalene-1-sulfonate

Standard CAS: 65664-81-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
65664-81-5
Multi CAS
Yes
Molecular Formula
C32H22K2N2O6S2
Molecular Weight
672.900000
Exact Mass
672.019342
InChI
InChI=1S/C32H24N2O6S2.2K/c35-41(36,37)29-15-7-13-25-23(17-19-27(31(25)29)33-21-9-3-1-4-10-21)24-18-20-28(34-22-11-5-2-6-12-22)32-26(24)14-8-16-30(32)42(38,39)40;;/h1-20,33-34H,(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2
InChIKey
VWLWTJHKQHRTNC-UHFFFAOYSA-L

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
32
Rotatable bonds
7
H-bond acceptors
8
H-bond donors
2
Molar refractivity
162.27
TPSA
138.46

LogP / Solubility

WLOGP
0.96
MLOGP
0.9
XLogP3
0.96
Consensus LogP
0.94
Log S (ESOL)
-4.69
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.77
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.67
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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