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CAS 153305-67-0 2,2′-BIS(DI-P-TOLYLPHOSPHINO)-1,1′-BINAPHTHYL molecular structure lightbox
CAS RN: 153305-67-0

2,2′-BIS(DI-P-TOLYLPHOSPHINO)-1,1′-BINAPHTHYL

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  • Product code: starshine_CAS153305-67-0
  • Purity/Analytical Methods: >99.0%
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153305-67-0 / [1-[2-bis(4-methylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methylphenyl)phosphane

Standard CAS: 153305-67-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
153305-67-0
Multi CAS
No
Molecular Formula
C48H40P2
Molecular Weight
678.800000
Exact Mass
678.260525
SMILES
CC1=CC=C(C=C1)P(C2=CC=C(C=C2)C)C3=C(C4=CC=CC=C4C=C3)C5=C(C=CC6=CC=CC=C65)P(C7=CC=C(C=C7)C)C8=CC=C(C=C8)C
InChI
InChI=1S/C48H40P2/c1-33-13-23-39(24-14-33)49(40-25-15-34(2)16-26-40)45-31-21-37-9-5-7-11-43(37)47(45)48-44-12-8-6-10-38(44)22-32-46(48)50(41-27-17-35(3)18-28-41)42-29-19-36(4)20-30-42/h5-32H,1-4H3
InChIKey
IOPQYDKQISFMJI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
50
Aromatic heavy atom count
44
Fraction Csp3
0.08
Rotatable bonds
7
Molar refractivity
223.25
TPSA
0.0000

LogP / Solubility

WLOGP
10.41
MLOGP
9.22
XLogP3
12.9
Consensus LogP
10.84
Log S (ESOL)
-10.8
Class (ESOL)
Insoluble
Log S (Ali)
-12.64
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.55
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)
0.53

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
6.5

Safety & Transport

Pictogram(s)
Irritant Flammable
Signal
Warning Danger
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] H228 (16.7%): Flammable solid [Danger Flammable solids] H252 (16.7%): Self-heating in large quantities; may catch fire [Warning Self-heating substances and mixtures]
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 P210, P235, P240, P241, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, P407, P410, P413, P420, and P501

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