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CAS 2455-14-3 3,3′,5,5′-Tetra-tert-butyl-4,4′-diphenoquinone molecular structure lightbox
CAS RN: 2455-14-3

3,3′,5,5′-Tetra-tert-butyl-4,4′-diphenoquinone

  • Product code: SSC-119287
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 25g
  • Available purity: ≥97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 2455-14-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥97% 0 Out of Stock Shenzhen Inquiry

2455-14-3 / 2,6-ditert-butyl-4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-one

Standard CAS: 2455-14-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2455-14-3
Multi CAS
No
Molecular Formula
C28H40O2
Molecular Weight
408.600000
Exact Mass
408.302831
SMILES
CC(C)(C)C1=CC(=C2C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)C=C(C1=O)C(C)(C)C
InChI
InChI=1S/C28H40O2/c1-25(2,3)19-13-17(14-20(23(19)29)26(4,5)6)18-15-21(27(7,8)9)24(30)22(16-18)28(10,11)12/h13-16H,1-12H3
InChIKey
GQIGHOCYKUBBOE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Fraction Csp3
0.57
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
127.19
TPSA
34.14

LogP / Solubility

WLOGP
7.34
MLOGP
6.48
XLogP3
7.9
Consensus LogP
7.24
Log S (ESOL)
-7
Class (ESOL)
Insoluble
Log S (Ali)
-8.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.41
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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