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CAS 1128045-14-6 3,3′-Di(dibenzothiophen-4-yl)-1,1′-biphenyl molecular structure lightbox
CAS RN: 1128045-14-6

3,3′-Di(dibenzothiophen-4-yl)-1,1′-biphenyl

  • Product code: SSC-013105
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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: ≥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 1128045-14-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Beijing Inquiry

1128045-14-6 / 4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene

3,3'-Di(dibenzothiophen-4-yl)-1,1'-biphenyl | 3,3'-Bis(dibenzo[b,d]thiophen-4-yl)-1,1'-biphenyl | 4,4'-[1,1'-biphenyl]-3,3'-diylbis-dibenzothiophene

Standard CAS: 1128045-14-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1128045-14-6
Multi CAS
No
Molecular Formula
C36H22S2
Molecular Weight
518.700000
Exact Mass
518.116293
SMILES
C1=CC=C2C(=C1)C3=C(S2)C(=CC=C3)C4=CC=CC(=C4)C5=CC(=CC=C5)C6=CC=CC7=C6SC8=CC=CC=C78
InChI
InChI=1S/C36H22S2/c1-3-19-33-29(13-1)31-17-7-15-27(35(31)37-33)25-11-5-9-23(21-25)24-10-6-12-26(22-24)28-16-8-18-32-30-14-2-4-20-34(30)38-36(28)32/h1-22H
InChIKey
WWFVLYDIXQKUCM-UHFFFAOYSA-N
Synonyms
3,3'-Di(dibenzothiophen-4-yl)-1,1'-biphenyl 3,3'-Bis(dibenzo[b,d]thiophen-4-yl)-1,1'-biphenyl 4,4'-[1,1'-biphenyl]-3,3'-diylbis-dibenzothiophene 4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene MFCD32062886

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
38
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
168.53
TPSA
56.5000

LogP / Solubility

WLOGP
11.42
MLOGP
10.09
XLogP3
11.5
Consensus LogP
11
Log S (ESOL)
-10.79
Class (ESOL)
Insoluble
Log S (Ali)
-12.06
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.87
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)
2.23

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6.5

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