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CAS 116-71-2 Anthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione, Strength ≥290% molecular structure lightbox
CAS RN: 116-71-2

Anthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione, Strength ≥290%

  • Product code: SSC-016028
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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: 5g
  • Available purity: ≥95%
  • 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 116-71-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

116-71-2 / nonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(31),2,4,6,8,10,13,15,17,19,22,24,26,28(32),29,33-hexadecaene-12,21-dione

Violanthrone | Anthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione | Dibenzanthrone

Standard CAS: 116-71-2 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
116-71-2
Multi CAS
No
Molecular Formula
C34H16O2
Molecular Weight
456.500000
Exact Mass
456.115030
SMILES
C1=CC=C2C(=C1)C3=C4C(=CC=C5C4=C(C=C3)C6=C7C5=CC=C8C7=C(C=C6)C9=CC=CC=C9C8=O)C2=O
InChI
InChI=1S/C34H16O2/c35-33-25-7-3-1-5-17(25)19-9-11-21-22-12-10-20-18-6-2-4-8-26(18)34(36)28-16-14-24(30(22)32(20)28)23-13-15-27(33)31(19)29(21)23/h1-16H
InChIKey
YKSGNOMLAIJTLT-UHFFFAOYSA-N
Synonyms
Violanthrone Anthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione Dibenzanthrone Violanthrone A 5,10-Violanthrenedione

Physical Properties

Melting Point
914 to 923 °F (decomposes) (NTP, 1992)
Physical Description
Vat blue 20 is a bluish-black to black powder. (NTP, 1992) Dry Powder
State
Solid
Storage Conditions
STORAGE PRECAUTIONS: You should store this material in a refrigerator. (NTP, 1992)

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
32
H-bond acceptors
2
Molar refractivity
145.39
TPSA
34.14

LogP / Solubility

WLOGP
8.16
MLOGP
7.21
XLogP3
8
Consensus LogP
7.79
Log S (ESOL)
-8.47
Class (ESOL)
Insoluble
Log S (Ali)
-9.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.4
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 24 of 25 companies (only 4% companies provided GHS information). For more detailed information, please visit ECHA C&L website. Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

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