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CAS 1233937-25-1 5,6,7,8-tetradeuterio-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-3-(trideuteriomethyl)naphthalene-1,4-dione molecular structure lightbox
CAS RN: 1233937-25-1

5,6,7,8-tetradeuterio-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-3-(trideuteriomethyl)naphthalene-1,4-dione

  • Product code: SSC-027086
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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: 0.001g
  • 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 1233937-25-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.001g ≥95% 0 Out of Stock Shenzhen Inquiry

1233937-25-1 / 5,6,7,8-tetradeuterio-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-3-(trideuteriomethyl)naphthalene-1,4-dione

Standard CAS: 1233937-25-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1233937-25-1
Multi CAS
No
Molecular Formula
C31H40O2
Molecular Weight
451.700000
Exact Mass
451.346768
SMILES
[2H]C1=C(C(=C2C(=C1[2H])C(=O)C(=C(C2=O)C([2H])([2H])[2H])C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)[2H])[2H]
InChI
InChI=1S/C31H40O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,12,14,16,18-20H,9-11,13,15,17,21H2,1-6H3/b23-14+,24-16+,25-20+/i6D3,7D,8D,18D,19D
InChIKey
DKHGMERMDICWDU-CKBRGKTGSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
11
H-bond acceptors
2
Molar refractivity
140.82
TPSA
34.14

LogP / Solubility

WLOGP
8.92
MLOGP
7.88
XLogP3
8.9
Consensus LogP
8.57
Log S (ESOL)
-7.62
Class (ESOL)
Insoluble
Log S (Ali)
-9.64
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.27
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.9

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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