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CAS 205064-10-4 (+)-1,2-BIS((2S,5S)-2,5-DIMETHYLPHOSPHOLANO)BENZENE(CYCLOOCTADIENE)RHODIUM(I)TETRAFLUOROBORATE molecular structure lightbox
CAS RN: 205064-10-4

(+)-1,2-BIS((2S,5S)-2,5-DIMETHYLPHOSPHOLANO)BENZENE(CYCLOOCTADIENE)RHODIUM(I)TETRAFLUOROBORATE

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Batchno.20250720 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS205064-10-4
  • Purity/Analytical Methods: >99.0%
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205064-10-4 / cycloocta-1,5-diene;(2S,5S)-1-[2-[(2S,5S)-2,5-dimethylphospholan-1-yl]phenyl]-2,5-dimethylphospholane;rhodium;tetrafluoroborate

Standard CAS: 205064-10-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
205064-10-4
Multi CAS
No
Molecular Formula
C26H40BF4P2Rh-
Molecular Weight
604.300000
Exact Mass
604.168940
SMILES
[B-](F)(F)(F)F.C[C@H]1CC[C@@H](P1C2=CC=CC=C2P3[C@H](CC[C@@H]3C)C)C.C1CC=CCCC=C1.[Rh]
InChI
InChI=1S/C18H28P2.C8H12.BF4.Rh/c1-13-9-10-14(2)19(13)17-7-5-6-8-18(17)20-15(3)11-12-16(20)4;1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h5-8,13-16H,9-12H2,1-4H3;1-2,7-8H,3-6H2;;/q;;-1;/b;2-1-,8-7-;;/t13-,14-,15-,16-;;;/m0.../s1
InChIKey
ZUMNNKGIZSDCBZ-KZOFNLLLSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
142.8
TPSA
0.0000

LogP / Solubility

WLOGP
9.01
MLOGP
7.98
XLogP3
9.01
Consensus LogP
8.67
Log S (ESOL)
-9.26
Class (ESOL)
Insoluble
Log S (Ali)
-11.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.31
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.01

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
5

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