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CAS 1234510-13-4 2,7-bis(diphenylphosphoryl)-9,9′-spirobi[fluorene] molecular structure lightbox
CAS RN: 1234510-13-4

2,7-bis(diphenylphosphoryl)-9,9′-spirobi[fluorene]

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250905 25mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1234510-13-4
  • Purity/Analytical Methods: >99.0%
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1234510-13-4 / 2',7'-bis(diphenylphosphoryl)-9,9'-spirobi[fluorene]

Standard CAS: 1234510-13-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1234510-13-4
Multi CAS
No
Molecular Formula
C49H34O2P2
Molecular Weight
716.700000
Exact Mass
716.203404
SMILES
C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)C3=CC4=C(C=C3)C5=C(C46C7=CC=CC=C7C8=CC=CC=C68)C=C(C=C5)P(=O)(C9=CC=CC=C9)C1=CC=CC=C1
InChI
InChI=1S/C49H34O2P2/c50-52(35-17-5-1-6-18-35,36-19-7-2-8-20-36)39-29-31-43-44-32-30-40(53(51,37-21-9-3-10-22-37)38-23-11-4-12-24-38)34-48(44)49(47(43)33-39)45-27-15-13-25-41(45)42-26-14-16-28-46(42)49/h1-34H
InChIKey
QZSXXAOHMOQXAZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
53
Aromatic heavy atom count
48
Fraction Csp3
0.02
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
221.52
TPSA
34.14

LogP / Solubility

WLOGP
9.31
MLOGP
8.25
XLogP3
10.6
Consensus LogP
9.39
Log S (ESOL)
-10.42
Class (ESOL)
Insoluble
Log S (Ali)
-12.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.77
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)
-0.48

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8.5

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