CAS RN: 18284-36-1

Hydridotetrakis(triphenylphosphine)rhodium(I)

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  • Product code: ICTH1317
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18284-36-1 / rhodium;tetrakis(triphenylphosphane)

Standard CAS: 18284-36-1 Multi CAS: No

Basic Information

CAS
18284-36-1
Multi CAS
No
Molecular Formula
C72H60P4Rh
Molecular Weight
1152.000000
Exact Mass
1151.270040
SMILES
C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.[Rh]
InChI
InChI=1S/4C18H15P.Rh/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h4*1-15H;
InChIKey
IGTVAJJAPJKARK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
77
Aromatic heavy atom count
72
Rotatable bonds
12
Molar refractivity
340.59
TPSA
0.0000

LogP / Solubility

WLOGP
13.78
MLOGP
12.24
XLogP3
13.78
Consensus LogP
13.27
Log S (ESOL)
-15.56
Class (ESOL)
Insoluble
Log S (Ali)
-18.95
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-20.02
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)
0.03

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 (97.7%): 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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