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CAS 138143-23-4 1 3 5-TRIS((3-METHYLPHENYL)PHENYLAMINO)& molecular structure lightbox
CAS RN: 138143-23-4

1 3 5-TRIS((3-METHYLPHENYL)PHENYLAMINO)&

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Batchno.20250706 1g In stock Inquiry
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  • Product code: starshine_CAS138143-23-4
  • Purity/Analytical Methods: >99.0%
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138143-23-4 / 1-N,3-N,5-N-tris(3-methylphenyl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine

Standard CAS: 138143-23-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
138143-23-4
Multi CAS
No
Molecular Formula
C45H39N3
Molecular Weight
621.800000
Exact Mass
621.314398
SMILES
CC1=CC(=CC=C1)N(C2=CC=CC=C2)C3=CC(=CC(=C3)N(C4=CC=CC=C4)C5=CC=CC(=C5)C)N(C6=CC=CC=C6)C7=CC=CC(=C7)C
InChI
InChI=1S/C45H39N3/c1-34-16-13-25-40(28-34)46(37-19-7-4-8-20-37)43-31-44(47(38-21-9-5-10-22-38)41-26-14-17-35(2)29-41)33-45(32-43)48(39-23-11-6-12-24-39)42-27-15-18-36(3)30-42/h4-33H,1-3H3
InChIKey
HKDGIZZHRDSLHF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
48
Aromatic heavy atom count
42
Fraction Csp3
0.07
Rotatable bonds
9
H-bond acceptors
3
Molar refractivity
204.7
TPSA
9.72

LogP / Solubility

WLOGP
13.02
MLOGP
11.51
XLogP3
12.7
Consensus LogP
12.41
Log S (ESOL)
-11.95
Class (ESOL)
Insoluble
Log S (Ali)
-14.06
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.59
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)
2.73

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6

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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