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CAS 1195511-59-1 1,5-cyclooctadiene{(4S)-(-)-2-[(5R)-6-(diphenylphosphino)spiro[4.4]nona-1.6-dien-1-yl]-4,5-dihydro-4-phenyloxazole}iridiuM(I) tetrakis[3,5-bis(trifluoroMethyl)phenyl]borate molecular structure lightbox
CAS RN: 1195511-59-1

1,5-cyclooctadiene{(4S)-(-)-2-[(5R)-6-(diphenylphosphino)spiro[4.4]nona-1.6-dien-1-yl]-4,5-dihydro-4-phenyloxazole}iridiuM(I) tetrakis[3,5-bis(trifluoroMethyl)phenyl]borate

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  • Product code: starshine_CAS1195511-59-1
  • Purity/Analytical Methods: >99.0%
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1195511-59-1 / (1Z,5Z)-cycloocta-1,5-diene;diphenyl-[(5S)-9-[(4S)-4-phenyl-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

(S,S)-(COD)Ir[Ph-SpinPHOX] | (1Z,5Z)-cycloocta-1,5-diene;diphenyl-[(5S)-9-[(4S)-4-phenyl-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

Standard CAS: 1195511-59-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1195511-59-1
Multi CAS
Yes
Molecular Formula
C70H52BF24IrNOP-
Molecular Weight
1613.100000
Exact Mass
1613.312560
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.C1/C=C\CC/C=C\C1.C1C=C([C@@]2(C1)C(=CCC2)P(C3=CC=CC=C3)C4=CC=CC=C4)C5=N[C@H](CO5)C6=CC=CC=C6.[Ir]
InChI
InChI=1S/C32H12BF24.C30H28NOP.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;1-4-12-23(13-5-1)27-22-32-29(31-27)26-18-10-20-30(26)21-11-19-28(30)33(24-14-6-2-7-15-24)25-16-8-3-9-17-25;1-2-4-6-8-7-5-3-1;/h1-12H;1-9,12-19,27H,10-11,20-22H2;1-2,7-8H,3-6H2;/q-1;;;/b;;2-1-,8-7-;/t;27-,30+;;/m.1../s1
InChIKey
RARHRBCECCSCSN-KEHLOCKHSA-N
Synonyms
(S,S)-(COD)Ir[Ph-SpinPHOX] (1Z,5Z)-cycloocta-1,5-diene;diphenyl-[(5S)-9-[(4S)-4-phenyl-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

Computed Properties

Structural Parameters

Heavy atom count
99
Aromatic heavy atom count
42
Fraction Csp3
0.27
Rotatable bonds
9
H-bond acceptors
2
Molar refractivity
325.53
TPSA
21.59

LogP / Solubility

WLOGP
20.56
MLOGP
18.26
XLogP3
20.56
Consensus LogP
19.79
Log S (ESOL)
-22.51
Class (ESOL)
Insoluble
Log S (Ali)
-27.63
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-28.29
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)
2.04

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
10

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