[email protected]
CAS 100077-38-1 2,3,6,7,10,11-triphenylene-hexathiol, triphenylene-2,3,6,7,10,11-hexathiol, 2,3,6,7,10,11-triphenylenehexathiol, triphenylene hexathiol, THT molecular structure lightbox
CAS RN: 100077-38-1

2,3,6,7,10,11-triphenylene-hexathiol, triphenylene-2,3,6,7,10,11-hexathiol, 2,3,6,7,10,11-triphenylenehexathiol, triphenylene hexathiol, THT

  • Product code: SSC-000351
GET A QUOTE
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: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

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 100077-38-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

100077-38-1 / triphenylene-2,3,6,7,10,11-hexathiol

Triphenylene-2,3,6,7,10,11-hexathiol | 100077-38-1 | 2,3,6,7,10,11-Triphenylenehexathiol

Standard CAS: 100077-38-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
100077-38-1
Multi CAS
No
Molecular Formula
C18H12S6
Molecular Weight
420.700000
Exact Mass
419.926327
SMILES
C1=C2C3=CC(=C(C=C3C4=CC(=C(C=C4C2=CC(=C1S)S)S)S)S)S
InChI
InChI=1S/C18H12S6/c19-13-1-7-8(2-14(13)20)10-4-17(23)18(24)6-12(10)11-5-16(22)15(21)3-9(7)11/h1-6,19-24H
InChIKey
HBSGIZZPDDQYBQ-UHFFFAOYSA-N
Synonyms
Triphenylene-2,3,6,7,10,11-hexathiol 100077-38-1 2,3,6,7,10,11-Triphenylenehexathiol YSWG335 SCHEMBL3885083

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
18
H-bond acceptors
6
H-bond donors
6
Molar refractivity
122.47
TPSA
6.0000

LogP / Solubility

WLOGP
6.88
MLOGP
6.08
XLogP3
5.8
Consensus LogP
6.25
Log S (ESOL)
-7.34
Class (ESOL)
Insoluble
Log S (Ali)
-7.98
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.1
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)
-0.4

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
3

Customers Also Viewed

Get In Touch

Contact Us