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CAS 1345974-63-1 Tetrakis[(S)-(+)-[(1S)-1-(4-broMophenyl)-2,2-diphenylcyclopropanecarboxylato]dirhodiuM(II) Rh2(S-BTPCP)4 molecular structure lightbox
CAS RN: 1345974-63-1

Tetrakis[(S)-(+)-[(1S)-1-(4-broMophenyl)-2,2-diphenylcyclopropanecarboxylato]dirhodiuM(II) Rh2(S-BTPCP)4

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  • Product code: starshine_CAS1345974-63-1
  • Purity/Analytical Methods: >99.0%
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1345974-63-1 / tetrakis((1S)-1-(4-bromophenyl)-2,2-diphenylcyclopropane-1-carboxylate);bis(rhodium(2+))

Standard CAS: 1345974-63-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1345974-63-1
Multi CAS
No
Molecular Formula
C88H64Br4O8Rh2
Molecular Weight
1774.900000
Exact Mass
1773.940360
SMILES
C1[C@@](C1(C2=CC=CC=C2)C3=CC=CC=C3)(C4=CC=C(C=C4)Br)C(=O)[O-].C1[C@@](C1(C2=CC=CC=C2)C3=CC=CC=C3)(C4=CC=C(C=C4)Br)C(=O)[O-].C1[C@@](C1(C2=CC=CC=C2)C3=CC=CC=C3)(C4=CC=C(C=C4)Br)C(=O)[O-].C1[C@@](C1(C2=CC=CC=C2)C3=CC=CC=C3)(C4=CC=C(C=C4)Br)C(=O)[O-].[Rh+2].[Rh+2]
InChI
InChI=1S/4C22H17BrO2.2Rh/c4*23-19-13-11-18(12-14-19)22(20(24)25)15-21(22,16-7-3-1-4-8-16)17-9-5-2-6-10-17;;/h4*1-14H,15H2,(H,24,25);;/q;;;;2*+2/p-4/t4*22-;;/m1111../s1
InChIKey
AUKMNKVXIVVWIG-MSZWWGBCSA-J

Computed Properties

Structural Parameters

Heavy atom count
102
Aromatic heavy atom count
72
Fraction Csp3
0.14
Rotatable bonds
16
H-bond acceptors
8
Molar refractivity
396.43
TPSA
160.52

LogP / Solubility

WLOGP
15.3
MLOGP
13.65
XLogP3
15.3
Consensus LogP
14.75
Log S (ESOL)
-19.95
Class (ESOL)
Insoluble
Log S (Ali)
-25.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-25.82
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.68

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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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