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CAS 992-04-1 Hexaphenylbenzene molecular structure lightbox
CAS RN: 992-04-1

Hexaphenylbenzene

  • Product code: SSC-213045
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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 992-04-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

992-04-1 / 1,2,3,4,5,6-hexakis-phenylbenzene

Standard CAS: 992-04-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
992-04-1
Multi CAS
No
Molecular Formula
C42H30
Molecular Weight
534.700000
Exact Mass
534.234751
InChI
InChI=1S/C42H30/c1-7-19-31(20-8-1)37-38(32-21-9-2-10-22-32)40(34-25-13-4-14-26-34)42(36-29-17-6-18-30-36)41(35-27-15-5-16-28-35)39(37)33-23-11-3-12-24-33/h1-30H
InChIKey
QBHWPVJPWQGYDS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
42
Rotatable bonds
6
Molar refractivity
179.06
TPSA
0.0000

LogP / Solubility

WLOGP
11.69
MLOGP
10.33
XLogP3
11.7
Consensus LogP
11.24
Log S (ESOL)
-10.86
Class (ESOL)
Insoluble
Log S (Ali)
-12.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.56
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)
2.32

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6

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