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CAS 1242168-77-9 3,4-a’]dinaphthalen-4-yl]-1,2-dihydroquinoline toluene adduct molecular structure lightbox
CAS RN: 1242168-77-9

3,4-a’]dinaphthalen-4-yl]-1,2-dihydroquinoline toluene adduct

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  • Product code: starshine_CAS1242168-77-9
  • Purity/Analytical Methods: >99.0%
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1242168-77-9 / [1-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-2-naphthalen-1-yl-2H-quinolin-8-yl]-diphenylphosphane

Standard CAS: 1242168-77-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1242168-77-9
Multi CAS
No
Molecular Formula
C51H35NO2P2
Molecular Weight
755.800000
Exact Mass
755.214303
SMILES
C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC4=C3N(C(C=C4)C5=CC=CC6=CC=CC=C65)P7OC8=C(C9=CC=CC=C9C=C8)C1=C(O7)C=CC2=CC=CC=C21
InChI
InChI=1S/C51H35NO2P2/c1-3-20-39(21-4-1)55(40-22-5-2-6-23-40)48-28-14-19-38-29-32-45(44-27-13-18-35-15-7-10-24-41(35)44)52(51(38)48)56-53-46-33-30-36-16-8-11-25-42(36)49(46)50-43-26-12-9-17-37(43)31-34-47(50)54-56/h1-34,45H
InChIKey
XGSMFCXLINRSFF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
56
Aromatic heavy atom count
51
Fraction Csp3
0.02
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
240.08
TPSA
29.52

LogP / Solubility

WLOGP
13.55
MLOGP
11.99
XLogP3
13.9
Consensus LogP
13.15
Log S (ESOL)
-13.4
Class (ESOL)
Insoluble
Log S (Ali)
-15.54
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.42
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
2.29

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
8.5

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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