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CAS 17250-25-8 Carbonylhydridotris(triphenylphosphine)iridium(I) molecular structure lightbox
CAS RN: 17250-25-8

Carbonylhydridotris(triphenylphosphine)iridium(I)

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  • Product code: ICTC3040
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17250-25-8 / carbon monoxide;hydride;iridium;tris(triphenylphosphane)

Standard CAS: 17250-25-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17250-25-8
Multi CAS
No
Molecular Formula
C55H46IrOP3-
Molecular Weight
1008.100000
Exact Mass
1008.239080
SMILES
[H-].[C-]#[O+].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.[Ir]
InChI
InChI=1S/3C18H15P.CO.Ir.H/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2;;/h3*1-15H;;;/q;;;;;-1
InChIKey
OUSUBFLJNQPWDZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
60
Aromatic heavy atom count
54
Rotatable bonds
9
H-bond acceptors
2
Molar refractivity
260.49
TPSA
19.9

LogP / Solubility

WLOGP
10.41
MLOGP
9.26
XLogP3
10.41
Consensus LogP
10.03
Log S (ESOL)
-12.72
Class (ESOL)
Insoluble
Log S (Ali)
-15.34
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.93
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)
-1.48

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301+H311+H331 (20%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H301 (20%): Toxic if swallowed [Danger Acute toxicity, oral] H302 (80%): Harmful if swallowed [Warning Acute toxicity, oral] H311 (20%): Toxic in contact with skin [Danger Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement Codes
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501

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