![CAS 1036373-39-3 1-Dicyclohexylphosphino-1′-{(R)-{(RP)-2-[(S)-1-(diMethylaMino)ethyl]ferrocenyl}phenylphosphino}ferrocene molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1036373-39-3.gif)
CAS RN: 1036373-39-3
1-Dicyclohexylphosphino-1′-{(R)-{(RP)-2-[(S)-1-(diMethylaMino)ethyl]ferrocenyl}phenylphosphino}ferrocene
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1036373-39-3
- Purity/Analytical Methods: >99.0%
1036373-39-3 / cyclopenta-1,3-diene;(1S)-1-[2-[cyclopenta-2,4-dien-1-yl(phenyl)phosphanyl]cyclopenta-2,4-dien-1-yl]-N,N-dimethylethanamine;dicyclohexyl(cyclopenta-2,4-dien-1-yl)phosphane;bis(iron(2+))
1-{[(S)-Ferrocenyl-2-(R)-ethyl-1-dimethylamino) phenyl]-(S)-phosphino}-1'- dicyclohexylphosphinoferrocene, 97% Chenphos | cyclopenta-1,3-diene;(1S)-1-[2-[cyclopenta-2,4-dien-1-yl(phenyl)phosphanyl]cyclopenta-2,4-dien-1-yl]-N,N-dimethylethanamine;dicyclohexyl(cyclopenta-2,4-dien-1-yl)phosphane;iron(2+) | DTXSID80746439
Basic Information
CAS
1036373-39-3
Multi CAS
Yes
Molecular Formula
C42H53Fe2NP2
Molecular Weight
745.500000
Exact Mass
745.235196
SMILES
C[C@@H]([C-]1C=CC=C1P([C-]2C=CC=C2)C3=CC=CC=C3)N(C)C.C1CCC(CC1)P(C2CCCCC2)[C-]3C=CC=C3.[CH-]1C=CC=C1.[Fe+2].[Fe+2]
InChI
InChI=1S/C20H22NP.C17H26P.C5H5.2Fe/c1-16(21(2)3)19-14-9-15-20(19)22(18-12-7-8-13-18)17-10-5-4-6-11-17;1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;1-2-4-5-3-1;;/h4-16H,1-3H3;7-8,13-16H,1-6,9-12H2;1-5H;;/q-2;2*-1;2*+2/t16-,22?;;;;/m0..../s1
InChIKey
RZHRELGUZPHGAM-CCABKTBBSA-N
Synonyms
1-{[(S)-Ferrocenyl-2-(R)-ethyl-1-dimethylamino) phenyl]-(S)-phosphino}-1'- dicyclohexylphosphinoferrocene, 97% Chenphos
cyclopenta-1,3-diene;(1S)-1-[2-[cyclopenta-2,4-dien-1-yl(phenyl)phosphanyl]cyclopenta-2,4-dien-1-yl]-N,N-dimethylethanamine;dicyclohexyl(cyclopenta-2,4-dien-1-yl)phosphane;iron(2+)
DTXSID80746439
1-DICYCLOHEXYLPHOSPHINO-1'-[(R)-[(RP)-2-[(S)-1-(DIMETHYLAMINO)ETHYL]FERROCENYL]PHENYLPHOSPHINO]FERROCENE
1-Dicyclohexylphosphino-1'-{(R)-{(RP)-2-[(S)-1-(dimethylamino)ethyl]ferrocenyl}phenylphosphino}ferrocene
Computed Properties
Structural Parameters
Heavy atom count
47
Aromatic heavy atom count
26
Fraction Csp3
0.38
Rotatable bonds
8
H-bond acceptors
1
Molar refractivity
202.81
TPSA
3.24
LogP / Solubility
WLOGP
10.08
MLOGP
8.94
XLogP3
10.08
Consensus LogP
9.7
Log S (ESOL)
-10.7
Class (ESOL)
Insoluble
Log S (Ali)
-12.95
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.84
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.11
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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