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CAS 1591660-39-7 C16-IDTT-H molecular structure lightbox
CAS RN: 1591660-39-7

C16-IDTT-H

  • Product code: SSC-067201
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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: ≥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 1591660-39-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1591660-39-7 / 12,12,24,24-tetrahexadecyl-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: 1591660-39-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1591660-39-7
Multi CAS
No
Molecular Formula
C84H138S4
Molecular Weight
1276.300000
Exact Mass
1274.968139
SMILES
CCCCCCCCCCCCCCCCC1(C2=CC3=C(C=C2C4=C1C5=C(S4)C=CS5)C(C6=C3SC7=C6SC=C7)(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC
InChI
InChI=1S/C84H138S4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-63-83(64-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)73-69-72-74(70-71(73)79-77(83)81-75(87-79)61-67-85-81)84(78-80(72)88-76-62-68-86-82(76)78,65-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)66-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h61-62,67-70H,5-60,63-66H2,1-4H3
InChIKey
BFVORVCLWHMYGI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
88
Aromatic heavy atom count
22
Fraction Csp3
0.79
Rotatable bonds
60
H-bond acceptors
4
Molar refractivity
405.11
TPSA
113.0000

LogP / Solubility

WLOGP
32.26
MLOGP
28.52
XLogP3
41.1
Consensus LogP
33.96
Log S (ESOL)
-24.3
Class (ESOL)
Insoluble
Log S (Ali)
-33.32
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-41.93
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)
12.4

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
6

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