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CAS 1801869-83-9 (Cyclohexyl-CAAC)Rh(COD)Cl molecular structure lightbox
CAS RN: 1801869-83-9

(Cyclohexyl-CAAC)Rh(COD)Cl

  • Product code: SSC-080591
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1801869-83-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1801869-83-9 / (Cyclohexyl-CAAC)Rh(COD)Cl

Standard CAS: 1801869-83-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1801869-83-9
Multi CAS
No
Molecular Formula
C23H35N
Molecular Weight
325.500000
Exact Mass
325.276950
SMILES
CC(C)C1=C(C(=CC=C1)C(C)C)[N+]2=[C-]C3(CCCCC3)CC2(C)C
InChI
InChI=1S/C23H35N/c1-17(2)19-11-10-12-20(18(3)4)21(19)24-16-23(15-22(24,5)6)13-8-7-9-14-23/h10-12,17-18H,7-9,13-15H2,1-6H3
InChIKey
JMRDSOGPCPPHML-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.7
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
103.76
TPSA
3.01

LogP / Solubility

WLOGP
6.66
MLOGP
5.87
XLogP3
6.1
Consensus LogP
6.21
Log S (ESOL)
-6.04
Class (ESOL)
Insoluble
Log S (Ali)
-7.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.66
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
No
Log Kp (skin permeation)
0.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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