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CAS 1000393-36-1 1,2-Bis((2S,5S)-2,5-diisopropylphospholano)benzene(cyclooctadiene)rhodium(I) tetrafluoroborate molecular structure lightbox
CAS RN: 1000393-36-1

1,2-Bis((2S,5S)-2,5-diisopropylphospholano)benzene(cyclooctadiene)rhodium(I) tetrafluoroborate

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5 package records4 with current stock1 grade group
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Batchno.20250122 100mg In stock Shanghai Inquiry
Batchno.20250610 1g In stock Shanghai Inquiry
Batchno.20260430 250mg In stock Shanghai Inquiry
Batchno.20250210 50mg In stock Shanghai Inquiry
Batchno.20250412 50mg / 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1000393-36-1
  • Purity/Analytical Methods: >99.0%
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1000393-36-1 / (1Z,5Z)-cycloocta-1,5-diene;(2S,5S)-1-[2-[(2S,5S)-2,5-di(propan-2-yl)phospholan-1-yl]phenyl]-2,5-di(propan-2-yl)phospholane;rhodium;tetrafluoroborate

1,2-Bis((2S,5S)-2,5-diisopropylphospholano)benzene(cyclooctadiene)rhodium(I) tetrafluoroborate | 569650-64-2 | 1,2-Bis[(2R,5R)-2,5-diisopropylphospholano]benzene(1,5-cyclooctadiene)rhodium(I) tetrafluoroborate

Standard CAS: 1000393-36-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1000393-36-1
Multi CAS
Yes
Molecular Formula
C34H56BF4P2Rh-
Molecular Weight
716.500000
Exact Mass
716.294140
SMILES
[B-](F)(F)(F)F.CC([C@H]1P([C@@H](CC1)C(C)C)C2=CC=CC=C2P3[C@@H](CC[C@H]3C(C)C)C(C)C)C.C1/C=C\CC/C=C\C1.[Rh]
InChI
InChI=1S/C26H44P2.C8H12.BF4.Rh/c1-17(2)21-13-14-22(18(3)4)27(21)25-11-9-10-12-26(25)28-23(19(5)6)15-16-24(28)20(7)8;1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h9-12,17-24H,13-16H2,1-8H3;1-2,7-8H,3-6H2;;/q;;-1;/b;2-1-,8-7-;;/t21-,22-,23-,24-;;;/m0.../s1
InChIKey
IJKOQQHIAGRJHA-AUXLTOJKSA-N
Synonyms
1,2-Bis((2S,5S)-2,5-diisopropylphospholano)benzene(cyclooctadiene)rhodium(I) tetrafluoroborate 569650-64-2 1,2-Bis[(2R,5R)-2,5-diisopropylphospholano]benzene(1,5-cyclooctadiene)rhodium(I) tetrafluoroborate (+)-1,2-Bis((2R,5R)-2,5-Di-Iso-Propylphospholano)Benzene)1,5-Cyclooctadiene)Rhodium (I) Tetrafluoroborate

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
6
Fraction Csp3
0.71
Rotatable bonds
6
H-bond acceptors
5
Molar refractivity
179.46
TPSA
0.0000

LogP / Solubility

WLOGP
11.56
MLOGP
10.23
XLogP3
11.56
Consensus LogP
11.12
Log S (ESOL)
-11.27
Class (ESOL)
Insoluble
Log S (Ali)
-13.78
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.63
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)
1.12

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
6.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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