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CAS 178879-60-2 TETRAKIS[(R)-(+)-N-(P-DODECYLPHENYLSULFONYL)PROLINATO]DIRHODIUM(II) molecular structure lightbox
CAS RN: 178879-60-2

TETRAKIS[(R)-(+)-N-(P-DODECYLPHENYLSULFONYL)PROLINATO]DIRHODIUM(II)

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5 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250618 100mg In stock Shanghai Inquiry
Batchno.20260227 1g In stock Shanghai Inquiry
Batchno.20250717 250mg In stock Shanghai Inquiry
Batchno.20250525 50mg In stock Shanghai Inquiry
Batchno.20250109 50mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS178879-60-2
  • Purity/Analytical Methods: >99.0%
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178879-60-2 / tetrakis((2R)-1-(4-dodecylphenyl)sulfonylpyrrolidine-2-carboxylic acid);bis(rhodium)

Standard CAS: 178879-60-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
178879-60-2
Multi CAS
No
Molecular Formula
C92H148N4O16Rh2S4
Molecular Weight
1900.300000
Exact Mass
1898.788310
SMILES
CCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)N2CCC[C@@H]2C(=O)O.CCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)N2CCC[C@@H]2C(=O)O.CCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)N2CCC[C@@H]2C(=O)O.CCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)N2CCC[C@@H]2C(=O)O.[Rh].[Rh]
InChI
InChI=1S/4C23H37NO4S.2Rh/c4*1-2-3-4-5-6-7-8-9-10-11-13-20-15-17-21(18-16-20)29(27,28)24-19-12-14-22(24)23(25)26;;/h4*15-18,22H,2-14,19H2,1H3,(H,25,26);;/t4*22-;;/m1111../s1
InChIKey
IGTBJBHOQXYDMM-MSZWWGBCSA-N

Computed Properties

Structural Parameters

Heavy atom count
118
Aromatic heavy atom count
24
Fraction Csp3
0.7
Rotatable bonds
56
H-bond acceptors
12
H-bond donors
4
Molar refractivity
466.16
TPSA
298.72

LogP / Solubility

WLOGP
21.55
MLOGP
19.16
XLogP3
21.55
Consensus LogP
20.75
Log S (ESOL)
-21.65
Class (ESOL)
Insoluble
Log S (Ali)
-30.7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-36.61
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.99

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
8.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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