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CAS 120521-81-5 [Rh COD (R)-Binap]BF4, Rh 11.2% molecular structure lightbox
CAS RN: 120521-81-5

[Rh COD (R)-Binap]BF4, Rh 11.2%

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5 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250327 100mg In stock Shanghai, Chengdu Inquiry
Batchno.20250309 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
Batchno.20251119 1g In stock Shanghai Inquiry
Batchno.20250918 250mg In stock Shanghai Inquiry
Batchno.20260302 5g Out of stock Inquiry
  • Product code: starshine_CAS120521-81-5
  • Purity/Analytical Methods: >99.0%
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120521-81-5 / (1Z,5Z)-cycloocta-1,5-diene;[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;rhodium;tetrafluoroborate

[Rh COD (R)-Binap]BF4 | [Rh COD (S)-Binap]BF4 | MFCD16294975

Standard CAS: 120521-81-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
120521-81-5
Multi CAS
Yes
Molecular Formula
C52H44BF4P2Rh-
Molecular Weight
920.600000
Exact Mass
920.200240
SMILES
[B-](F)(F)(F)F.C1/C=C\CC/C=C\C1.C1=CC=C(C=C1)P(C2=C(C3=CC=CC=C3C=C2)C4=C(C=CC5=CC=CC=C45)P(C6=CC=CC=C6)C7=CC=CC=C7)C8=CC=CC=C8.[Rh]
InChI
InChI=1S/C44H32P2.C8H12.BF4.Rh/c1-5-19-35(20-6-1)45(36-21-7-2-8-22-36)41-31-29-33-17-13-15-27-39(33)43(41)44-40-28-16-14-18-34(40)30-32-42(44)46(37-23-9-3-10-24-37)38-25-11-4-12-26-38;1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h1-32H;1-2,7-8H,3-6H2;;/q;;-1;/b;2-1-,8-7-;;
InChIKey
NXRNGSUCQWUDOA-ONEVTFJLSA-N
Synonyms
[Rh COD (R)-Binap]BF4 [Rh COD (S)-Binap]BF4 MFCD16294975 [(+/-)-2,2'-Bis(diphenylphosphino)-1,1'-binaphthyl](1,5-cyclooctadiene)rhodium(I) tetrafluoroborate VEA52181

Computed Properties

Structural Parameters

Heavy atom count
60
Aromatic heavy atom count
44
Fraction Csp3
0.08
Rotatable bonds
7
H-bond acceptors
5
Molar refractivity
251.24
TPSA
0.0000

LogP / Solubility

WLOGP
13.15
MLOGP
11.66
XLogP3
13.15
Consensus LogP
12.65
Log S (ESOL)
-13.91
Class (ESOL)
Insoluble
Log S (Ali)
-16.6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.4
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1

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
7

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