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CAS 1195403-94-1 Pyridine, 4,4′,4”,4”’-(9,9′-spirobi[9H-fluorene]-2,2′,7,7′-tetrayl)tetrakis- molecular structure lightbox
CAS RN: 1195403-94-1

Pyridine, 4,4′,4”,4”’-(9,9′-spirobi[9H-fluorene]-2,2′,7,7′-tetrayl)tetrakis-

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251212 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1195403-94-1
  • Purity/Analytical Methods: >99.0%
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1195403-94-1 / 4-(2',7,7'-tripyridin-4-yl-9,9'-spirobi[fluorene]-2-yl)pyridine

2,2',7,7'-Tetra(pyridin-4-yl)-9,9'-spirobi[fluorene] | SCHEMBL12937067 | C45H28N4

Standard CAS: 1195403-94-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1195403-94-1
Multi CAS
No
Molecular Formula
C45H28N4
Molecular Weight
624.700000
Exact Mass
624.231397
SMILES
C1=CC2=C(C=C1C3=CC=NC=C3)C4(C5=C2C=CC(=C5)C6=CC=NC=C6)C7=C(C=CC(=C7)C8=CC=NC=C8)C9=C4C=C(C=C9)C1=CC=NC=C1
InChI
InChI=1S/C45H28N4/c1-5-37-38-6-2-34(30-11-19-47-20-12-30)26-42(38)45(41(37)25-33(1)29-9-17-46-18-10-29)43-27-35(31-13-21-48-22-14-31)3-7-39(43)40-8-4-36(28-44(40)45)32-15-23-49-24-16-32/h1-28H
InChIKey
TYCOVBAVFRJWPA-UHFFFAOYSA-N
Synonyms
2,2',7,7'-Tetra(pyridin-4-yl)-9,9'-spirobi[fluorene] SCHEMBL12937067 C45H28N4 CS-0170386 G67423

Computed Properties

Structural Parameters

Heavy atom count
49
Aromatic heavy atom count
48
Fraction Csp3
0.02
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
195.66
TPSA
51.56

LogP / Solubility

WLOGP
10.28
MLOGP
9.1
XLogP3
8.6
Consensus LogP
9.33
Log S (ESOL)
-10.65
Class (ESOL)
Insoluble
Log S (Ali)
-12.1
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.73
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)
0.77

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
8.5

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