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CAS 1194050-19-5 1,5-Cyclooctadiene{(4S)-(+)-2-[(5S)-6-(diphenylphosphino)spiro[4.4]nona-1.6-dien-1-yl]-4,5-dihydro-4-benzyloxazole}iridiuM(I) tetrakis[3,5-bis(trifluoroMethyl)phenyl]borate molecular structure lightbox
CAS RN: 1194050-19-5

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

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Batchno.20250823 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1194050-19-5
  • Purity/Analytical Methods: >99.0%
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1194050-19-5 / [9-(4-benzyl-4,5-dihydro-1,3-oxazol-2-yl)spiro[4.4]nona-3,8-dien-4-yl]-diphenylphosphane;cycloocta-1,5-diene;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

Iridium(1+), [(1,2,5,6-eta)-1,5-cyclooctadiene][(4S)-2-[(5R)-6-(diphenylphosphino-kappaP)spiro[4.4]nona-1,6-dien-1-yl]-4,5-dihydro-4-(phenylmethyl)oxazole-kappaN3]-, tetrakis[3,5-bis(trifluoromethyl)phenyl]borate(1-) (1:1) | Iridium(1+), [(1,2,5,6-eta)-1,5-cyclooctadiene][(4S)-2-[(5S)-6-(diphenylphosphino-kappaP)spiro[4.4]nona-1,6-dien-1-yl]-4,5-dihydro-4-(phenylmethyl)oxazole-kappaN3]-, tetrakis[3,5-bis(trifluoromethyl)phenyl]borate(1-) (1:1)

Standard CAS: 1194050-19-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1194050-19-5
Multi CAS
Yes
Molecular Formula
C71H54BF24IrNOP-
Molecular Weight
1627.200000
Exact Mass
1627.328210
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.C1CC=CCCC=C1.C1CC2(CCC=C2P(C3=CC=CC=C3)C4=CC=CC=C4)C(=C1)C5=NC(CO5)CC6=CC=CC=C6.[Ir]
InChI
InChI=1S/C32H12BF24.C31H30NOP.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;1-4-12-24(13-5-1)22-25-23-33-30(32-25)28-18-10-20-31(28)21-11-19-29(31)34(26-14-6-2-7-15-26)27-16-8-3-9-17-27;1-2-4-6-8-7-5-3-1;/h1-12H;1-9,12-19,25H,10-11,20-23H2;1-2,7-8H,3-6H2;/q-1;;;
InChIKey
MGHZIMDVYIGXGD-UHFFFAOYSA-N
Synonyms
Iridium(1+), [(1,2,5,6-eta)-1,5-cyclooctadiene][(4S)-2-[(5R)-6-(diphenylphosphino-kappaP)spiro[4.4]nona-1,6-dien-1-yl]-4,5-dihydro-4-(phenylmethyl)oxazole-kappaN3]-, tetrakis[3,5-bis(trifluoromethyl)phenyl]borate(1-) (1:1) Iridium(1+), [(1,2,5,6-eta)-1,5-cyclooctadiene][(4S)-2-[(5S)-6-(diphenylphosphino-kappaP)spiro[4.4]nona-1,6-dien-1-yl]-4,5-dihydro-4-(phenylmethyl)oxazole-kappaN3]-, tetrakis[3,5-bis(trifluoromethyl)phenyl]borate(1-) (1:1)

Computed Properties

Structural Parameters

Heavy atom count
100
Aromatic heavy atom count
42
Fraction Csp3
0.28
Rotatable bonds
10
H-bond acceptors
2
Molar refractivity
330.28
TPSA
21.59

LogP / Solubility

WLOGP
20.43
MLOGP
18.15
XLogP3
20.43
Consensus LogP
19.67
Log S (ESOL)
-22.45
Class (ESOL)
Insoluble
Log S (Ali)
-27.65
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-28.39
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)
1.86

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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