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CAS 1007311-95-6 cataCXium(R) FPrPh, Dicyclohexyl[9-(3-phenylpropyl)-9-fluorenyl]phosphine tetrafluoroborate molecular structure lightbox
CAS RN: 1007311-95-6

cataCXium(R) FPrPh, Dicyclohexyl[9-(3-phenylpropyl)-9-fluorenyl]phosphine tetrafluoroborate

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  • Product code: starshine_CAS1007311-95-6
  • Purity/Analytical Methods: >99.0%
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1007311-95-6 / dicyclohexyl-[9-(3-phenylpropyl)fluoren-9-yl]phosphanium tetrafluoroborate

Dicyclohexyl[9-(3-phenylpropyl)-9-fluorenyl]phosphonium tetrafluoroborate | MFCD10567004 | Dicyclohexyl[9-(3-phenylpropyl)fluoren-9-yl]phosphonium tetrafluoroborate

Standard CAS: 1007311-95-6 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1007311-95-6
Multi CAS
Yes
Molecular Formula
C34H42BF4P
Molecular Weight
568.500000
Exact Mass
568.305331
SMILES
[B-](F)(F)(F)F.C1CCC(CC1)[PH+](C2CCCCC2)C3(C4=CC=CC=C4C5=CC=CC=C53)CCCC6=CC=CC=C6
InChI
InChI=1S/C34H41P.BF4/c1-4-15-27(16-5-1)17-14-26-34(32-24-12-10-22-30(32)31-23-11-13-25-33(31)34)35(28-18-6-2-7-19-28)29-20-8-3-9-21-29;2-1(3,4)5/h1,4-5,10-13,15-16,22-25,28-29H,2-3,6-9,14,17-21,26H2;/q;-1/p+1
InChIKey
VBCMIQSEFSKZNU-UHFFFAOYSA-O
Synonyms
Dicyclohexyl[9-(3-phenylpropyl)-9-fluorenyl]phosphonium tetrafluoroborate MFCD10567004 Dicyclohexyl[9-(3-phenylpropyl)fluoren-9-yl]phosphonium tetrafluoroborate Dicyclohexyl-[9-(3-phenylpropyl)-9-fluorenyl]-phosphonium tetrafluoroborat dicyclohexyl-[9-(3-phenylpropyl)fluoren-9-yl]phosphanium;tetrafluoroborate

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
18
Fraction Csp3
0.47
Rotatable bonds
7
H-bond acceptors
5
Molar refractivity
164.28
TPSA
0.0000

LogP / Solubility

WLOGP
11.11
MLOGP
9.82
XLogP3
11.11
Consensus LogP
10.68
Log S (ESOL)
-10.24
Class (ESOL)
Insoluble
Log S (Ali)
-12.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.42
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)
1.7

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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