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CAS 1227093-29-9 Rhodium, tetrakis[μ-[(αS)-α-(1,1-dimethylethyl)-1,3-dioxo-1H-benz[de]isoquinoline-2(3H)-acetato-κO2:κO2′]]di-, (Rh-Rh)-EA adduct molecular structure lightbox
CAS RN: 1227093-29-9

Rhodium, tetrakis[μ-[(αS)-α-(1,1-dimethylethyl)-1,3-dioxo-1H-benz[de]isoquinoline-2(3H)-acetato-κO2:κO2′]]di-, (Rh-Rh)-EA adduct

Product Availability

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5 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250730 100mg In stock Shanghai Inquiry
Batchno.20260428 1g Out of stock Inquiry
Batchno.20260507 250mg In stock Shanghai Inquiry
Batchno.20250907 25mg In stock Shanghai Inquiry
Batchno.20250525 50mg In stock Shanghai, Shenzhen Inquiry
  • Product code: SSC-025852
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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: 0.25g
  • 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 1227093-29-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

1227093-29-9 / tetrakis(2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-3,3-dimethylbutanoate);ethyl acetate;bis(rhodium(2+))

Standard CAS: 1227093-29-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1227093-29-9
Multi CAS
No
Molecular Formula
C80H80N4O20Rh2
Molecular Weight
1623.300000
Exact Mass
1622.347580
SMILES
CCOC(=O)C.CCOC(=O)C.CC(C)(C)C(C(=O)[O-])N1C(=O)C2=CC=CC3=C2C(=CC=C3)C1=O.CC(C)(C)C(C(=O)[O-])N1C(=O)C2=CC=CC3=C2C(=CC=C3)C1=O.CC(C)(C)C(C(=O)[O-])N1C(=O)C2=CC=CC3=C2C(=CC=C3)C1=O.CC(C)(C)C(C(=O)[O-])N1C(=O)C2=CC=CC3=C2C(=CC=C3)C1=O.[Rh+2].[Rh+2]
InChI
InChI=1S/4C18H17NO4.2C4H8O2.2Rh/c4*1-18(2,3)14(17(22)23)19-15(20)11-8-4-6-10-7-5-9-12(13(10)11)16(19)21;2*1-3-6-4(2)5;;/h4*4-9,14H,1-3H3,(H,22,23);2*3H2,1-2H3;;/q;;;;;;2*+2/p-4
InChIKey
IKPDAZZROLGPGT-UHFFFAOYSA-J

Computed Properties

Structural Parameters

Heavy atom count
106
Aromatic heavy atom count
40
Fraction Csp3
0.33
Rotatable bonds
10
H-bond acceptors
20
Molar refractivity
375.41
TPSA
362.64

LogP / Solubility

WLOGP
7.54
MLOGP
6.8
XLogP3
7.54
Consensus LogP
7.29
Log S (ESOL)
-14.27
Class (ESOL)
Insoluble
Log S (Ali)
-18.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.67
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-7.27

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
10

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