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CAS 103595-81-9 Phenol, 2,2′-[1,2-ethanediylbis(nitrilomethylidyne)]bis[4,6-bis(1,1-dimethylethyl)- molecular structure lightbox
CAS RN: 103595-81-9

Phenol, 2,2′-[1,2-ethanediylbis(nitrilomethylidyne)]bis[4,6-bis(1,1-dimethylethyl)-

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  • Product code: starshine_CAS103595-81-9
  • Purity/Analytical Methods: >99.0%
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103595-81-9 / 2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol

6,6'-((Ethane-1,2-diylbis(azaneylylidene))bis(methaneylylidene))bis(2,4-di-tert-butylphenol) | 6,6'-[[Ethane-1,2-diylbis(azaneylylidene)]bis(methaneylylidene)]bis(2,4-di-tert-butylphenol) | RefChem:538439

Standard CAS: 103595-81-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
103595-81-9
Multi CAS
No
Molecular Formula
C32H48N2O2
Molecular Weight
492.700000
Exact Mass
492.371579
SMILES
CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)O)C=NCCN=CC2=C(C(=CC(=C2)C(C)(C)C)C(C)(C)C)O
InChI
InChI=1S/C32H48N2O2/c1-29(2,3)23-15-21(27(35)25(17-23)31(7,8)9)19-33-13-14-34-20-22-16-24(30(4,5)6)18-26(28(22)36)32(10,11)12/h15-20,35-36H,13-14H2,1-12H3
InChIKey
SSYLTCZZAVKLCT-UHFFFAOYSA-N
Synonyms
6,6'-((Ethane-1,2-diylbis(azaneylylidene))bis(methaneylylidene))bis(2,4-di-tert-butylphenol) 6,6'-[[Ethane-1,2-diylbis(azaneylylidene)]bis(methaneylylidene)]bis(2,4-di-tert-butylphenol) RefChem:538439 963-950-3 6,6'-((Ethane-1,2-diylbis(azanylylidene))bis(methanylylidene))bis(2,4-di-tert-butylphenol)

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
12
Fraction Csp3
0.56
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
155.94
TPSA
65.18

LogP / Solubility

WLOGP
7.83
MLOGP
6.92
XLogP3
8.7
Consensus LogP
7.82
Log S (ESOL)
-7.74
Class (ESOL)
Insoluble
Log S (Ali)
-9.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.96
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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