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CAS 1272317-38-0 (S)-1-[(R)-2-[BIS[3,5-BIS(TRIFLUOROMETHYL)PHENYL]PHOSPHINO]-FERROCENYL]ETHYLDI(3,5-XYLYL)PHOSPHINE molecular structure lightbox
CAS RN: 1272317-38-0

(S)-1-[(R)-2-[BIS[3,5-BIS(TRIFLUOROMETHYL)PHENYL]PHOSPHINO]-FERROCENYL]ETHYLDI(3,5-XYLYL)PHOSPHINE

Product Availability

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4 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250713 100mg In stock Shanghai Inquiry
Batchno.20251004 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
Batchno.20260413 1g Out of stock Inquiry
Batchno.20250223 250mg In stock Shanghai, Wuhan Inquiry
  • Product code: SSC-034716
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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: ＞97%
  • 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 1272317-38-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Shenzhen Inquiry

1272317-38-0 / [(1S)-1-[2-bis[3,5-bis(trifluoromethyl)phenyl]phosphanylcyclopentyl]ethyl]-bis(3,5-dimethylphenyl)phosphane;cyclopentane;iron

Standard CAS: 1272317-38-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1272317-38-0
Multi CAS
No
Molecular Formula
C44H46F12FeP2
Molecular Weight
920.600000
Exact Mass
920.223249
SMILES
CC1=CC(=CC(=C1)P(C2=CC(=CC(=C2)C)C)[C@@H](C)C3CCCC3P(C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F)C.C1CCCC1.[Fe]
InChI
InChI=1S/C39H36F12P2.C5H10.Fe/c1-21-9-22(2)12-30(11-21)52(31-13-23(3)10-24(4)14-31)25(5)34-7-6-8-35(34)53(32-17-26(36(40,41)42)15-27(18-32)37(43,44)45)33-19-28(38(46,47)48)16-29(20-33)39(49,50)51;1-2-4-5-3-1;/h9-20,25,34-35H,6-8H2,1-5H3;1-5H2;/t25-,34?,35?;;/m0../s1
InChIKey
WTQQPTRDIVWKDN-UQLFUIRDSA-N

Computed Properties

Structural Parameters

Heavy atom count
59
Aromatic heavy atom count
24
Fraction Csp3
0.45
Rotatable bonds
7
H-bond acceptors
12
Molar refractivity
210.78
TPSA
0.0000

LogP / Solubility

WLOGP
14.07
MLOGP
12.46
XLogP3
14.07
Consensus LogP
13.53
Log S (ESOL)
-14.25
Class (ESOL)
Insoluble
Log S (Ali)
-17.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.16
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)
1.65

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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