![CAS 1195511-66-0 1,5-cyclooctadiene{(4S)-(-)-2-[(5R)-6-(diphenylphosphino)spiro[4.4]nona-1.6-dien-1-yl]-4,5-dihydro-4-(i-propyl)oxazole}iridiuM(I) tetrakis[3,5-bis(trifluoroMethyl)phenyl]borate, 97% (R,S)-(COD)Ir[iPr molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1195511-66-0.gif)
CAS RN: 1195511-66-0
1,5-cyclooctadiene{(4S)-(-)-2-[(5R)-6-(diphenylphosphino)spiro[4.4]nona-1.6-dien-1-yl]-4,5-dihydro-4-(i-propyl)oxazole}iridiuM(I) tetrakis[3,5-bis(trifluoroMethyl)phenyl]borate, 97% (R,S)-(COD)Ir[iPr
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251104 | 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1195511-66-0
- Purity/Analytical Methods: >99.0%
1195511-66-0 / (1Z,5Z)-cycloocta-1,5-diene;diphenyl-[(5S)-9-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]spiro[4.4]nona-3,8-dien-4-yl]phosphane;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
(R,S)-(COD)Ir[iPr-SpinPHOX] | (1Z,5Z)-cycloocta-1,5-diene;diphenyl-[(5S)-9-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]spiro[4.4]nona-3,8-dien-4-yl]phosphane;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide | ZCNMTKVFUAFRHL-GAKNFCJRSA-N
Basic Information
CAS
1195511-66-0
Multi CAS
Yes
Molecular Formula
C67H54BF24IrNOP-
Molecular Weight
1579.100000
Exact Mass
1579.328210
SMILES
[B-](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)(C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)(C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F.CC([C@@H]1N=C(OC1)C2=CCC[C@@]23C(=CCC3)P(C4=CC=CC=C4)C5=CC=CC=C5)C.C1/C=C\CC/C=C\C1.[Ir]
InChI
InChI=1S/C32H12BF24.C27H30NOP.C8H12.Ir/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-20(2)24-19-29-26(28-24)23-15-9-17-27(23)18-10-16-25(27)30(21-11-5-3-6-12-21)22-13-7-4-8-14-22;1-2-4-6-8-7-5-3-1;/h1-12H;3-8,11-16,20,24H,9-10,17-19H2,1-2H3;1-2,7-8H,3-6H2;/q-1;;;/b;;2-1-,8-7-;/t;24-,27+;;/m.1../s1
InChIKey
ZCNMTKVFUAFRHL-GAKNFCJRSA-N
Synonyms
(R,S)-(COD)Ir[iPr-SpinPHOX]
(1Z,5Z)-cycloocta-1,5-diene;diphenyl-[(5S)-9-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]spiro[4.4]nona-3,8-dien-4-yl]phosphane;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
ZCNMTKVFUAFRHL-GAKNFCJRSA-N
Computed Properties
Structural Parameters
Heavy atom count
96
Aromatic heavy atom count
36
Fraction Csp3
0.33
Rotatable bonds
9
H-bond acceptors
2
Molar refractivity
314.97
TPSA
21.59
LogP / Solubility
WLOGP
19.84
MLOGP
17.63
XLogP3
19.84
Consensus LogP
19.1
Log S (ESOL)
-21.81
Class (ESOL)
Insoluble
Log S (Ali)
-26.83
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-27.47
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.73
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
9.5
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