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CAS 134537-54-5 1,1′-BIS(PHENYLPOSPHINO)FERROCENE MONOO& molecular structure lightbox
CAS RN: 134537-54-5

1,1′-BIS(PHENYLPOSPHINO)FERROCENE MONOO&

  • Product code: SSC-042370
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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: 0.25g
  • 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 134537-54-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

134537-54-5 / cyclopentyl(diphenyl)phosphane;[cyclopentyl(phenyl)phosphoryl]benzene;iron

Standard CAS: 134537-54-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
134537-54-5
Multi CAS
No
Molecular Formula
C34H38FeOP2
Molecular Weight
580.500000
Exact Mass
580.174725
SMILES
C1CCC(C1)P(C2=CC=CC=C2)C3=CC=CC=C3.C1CCC(C1)P(=O)(C2=CC=CC=C2)C3=CC=CC=C3.[Fe]
InChI
InChI=1S/C17H19OP.C17H19P.Fe/c18-19(17-13-7-8-14-17,15-9-3-1-4-10-15)16-11-5-2-6-12-16;1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;/h1-6,9-12,17H,7-8,13-14H2;1-6,9-12,17H,7-8,13-14H2;
InChIKey
LHSYMECZUCSDOC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
24
Fraction Csp3
0.29
Rotatable bonds
6
H-bond acceptors
1
Molar refractivity
163.34
TPSA
17.07

LogP / Solubility

WLOGP
8
MLOGP
7.09
XLogP3
8
Consensus LogP
7.7
Log S (ESOL)
-8.55
Class (ESOL)
Insoluble
Log S (Ali)
-10.1
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.8
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)
-0.58

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
5.5

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