CAS RN: 111017-60-8
1,4-Benzenediamine, N1,N1,N4,N4-tetrakis(4-bromophenyl)-
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS111017-60-8
- Purity/Analytical Methods: >99.0%
111017-60-8 / 1-N,1-N,4-N,4-N-tetrakis(4-bromophenyl)benzene-1,4-diamine
N1,N1,N4,N4-Tetrakis(4-bromophenyl)benzene-1,4-diamine | C30H20Br4N2 | SCHEMBL23714869
Basic Information
CAS
111017-60-8
Multi CAS
No
Molecular Formula
C30H20Br4N2
Molecular Weight
728.100000
Exact Mass
727.831900
SMILES
C1=CC(=CC=C1N(C2=CC=C(C=C2)Br)C3=CC=C(C=C3)Br)N(C4=CC=C(C=C4)Br)C5=CC=C(C=C5)Br
InChI
InChI=1S/C30H20Br4N2/c31-21-1-9-25(10-2-21)35(26-11-3-22(32)4-12-26)29-17-19-30(20-18-29)36(27-13-5-23(33)6-14-27)28-15-7-24(34)8-16-28/h1-20H
InChIKey
VBQLPFDITKJLJZ-UHFFFAOYSA-N
Synonyms
N1,N1,N4,N4-Tetrakis(4-bromophenyl)benzene-1,4-diamine
C30H20Br4N2
SCHEMBL23714869
tetrakis(4-bromophenyl)-p-phenylendiamine
G71078
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
30
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
166.61
TPSA
6.48
LogP / Solubility
WLOGP
11.68
MLOGP
10.34
XLogP3
11.2
Consensus LogP
11.07
Log S (ESOL)
-11.93
Class (ESOL)
Insoluble
Log S (Ali)
-13.96
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.8
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)
1.13
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5
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