[email protected]
CAS 1420071-64-2 2-(3-Oxo-indan-1-ylidene)-malononitrile molecular structure lightbox
CAS RN: 1420071-64-2

2-(3-Oxo-indan-1-ylidene)-malononitrile

Product Availability

Choose a grade to view its available package options.

3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250327 100mg In stock Shanghai Inquiry
Batchno.20250713 1g In stock Shanghai Inquiry
Batchno.20250420 250mg In stock Shanghai Inquiry
  • Product code: SSC-052699
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: 1g
  • 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 1420071-64-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1420071-64-2 / 12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene

Standard CAS: 1420071-64-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1420071-64-2
Multi CAS
No
Molecular Formula
C68H74S4
Molecular Weight
1019.600000
Exact Mass
1018.467337
SMILES
CCCCCCC1=CC=C(C=C1)C2(C3=CC4=C(C=C3C5=C2C6=C(S5)C=CS6)C(C7=C4SC8=C7SC=C8)(C9=CC=C(C=C9)CCCCCC)C1=CC=C(C=C1)CCCCCC)C1=CC=C(C=C1)CCCCCC
InChI
InChI=1S/C68H74S4/c1-5-9-13-17-21-47-25-33-51(34-26-47)67(52-35-27-48(28-36-52)22-18-14-10-6-2)57-45-56-58(46-55(57)63-61(67)65-59(71-63)41-43-69-65)68(62-64(56)72-60-42-44-70-66(60)62,53-37-29-49(30-38-53)23-19-15-11-7-3)54-39-31-50(32-40-54)24-20-16-12-8-4/h25-46H,5-24H2,1-4H3
InChIKey
BCNFVSGTHYWQKH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
72
Aromatic heavy atom count
46
Fraction Csp3
0.38
Rotatable bonds
24
H-bond acceptors
4
Molar refractivity
318.95
TPSA
113.0000

LogP / Solubility

WLOGP
21.46
MLOGP
18.98
XLogP3
24.9
Consensus LogP
21.78
Log S (ESOL)
-18.57
Class (ESOL)
Insoluble
Log S (Ali)
-23.41
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-26.98
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)
6.29

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8

Customers Also Viewed

Get In Touch

Contact Us