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CAS 23912-79-0 5,7,12,14-Pentacenetetrone molecular structure lightbox
CAS RN: 23912-79-0

5,7,12,14-Pentacenetetrone

  • Product code: SSC-116834
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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: 1g
  • Available purity: ≥98%
  • 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 23912-79-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 0 Out of Stock Beijing Inquiry

23912-79-0 / pentacene-5,7,12,14-tetrone

Standard CAS: 23912-79-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23912-79-0
Multi CAS
No
Molecular Formula
C22H10O4
Molecular Weight
338.300000
Exact Mass
338.057909
SMILES
C1=CC=C2C(=C1)C(=O)C3=CC4=C(C=C3C2=O)C(=O)C5=CC=CC=C5C4=O
InChI
InChI=1S/C22H10O4/c23-19-11-5-1-2-6-12(11)20(24)16-10-18-17(9-15(16)19)21(25)13-7-3-4-8-14(13)22(18)26/h1-10H
InChIKey
YZOGOBWHTVNKGA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
22
H-bond acceptors
4
Molar refractivity
103.92
TPSA
68.28

LogP / Solubility

WLOGP
2.62
MLOGP
2.32
XLogP3
4.3
Consensus LogP
3.08
Log S (ESOL)
-4.21
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.03
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5

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