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CAS 171856-25-0 4,5-diaza-9,9-sporobifluorene molecular structure lightbox
CAS RN: 171856-25-0

4,5-diaza-9,9-sporobifluorene

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250508 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS171856-25-0
  • Purity/Analytical Methods: >99.0%
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171856-25-0 / spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-fluorene]

Standard CAS: 171856-25-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
171856-25-0
Multi CAS
No
Molecular Formula
C23H14N2
Molecular Weight
318.400000
Exact Mass
318.115698
SMILES
C1=CC=C2C(=C1)C3=CC=CC=C3C24C5=C(C6=C4C=CC=N6)N=CC=C5
InChI
InChI=1S/C23H14N2/c1-3-9-17-15(7-1)16-8-2-4-10-18(16)23(17)19-11-5-13-24-21(19)22-20(23)12-6-14-25-22/h1-14H
InChIKey
DRXUKNGBCQEAOM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
24
Fraction Csp3
0.04
H-bond acceptors
2
Molar refractivity
98.33
TPSA
25.78

LogP / Solubility

WLOGP
4.82
MLOGP
4.26
XLogP3
4.3
Consensus LogP
4.46
Log S (ESOL)
-5.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.65
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.73
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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