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CAS 1416881-55-4 2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)-1,4-dicyanobenzene molecular structure lightbox
CAS RN: 1416881-55-4

2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)-1,4-dicyanobenzene

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  • Product code: starshine_CAS1416881-55-4
  • Purity/Analytical Methods: >99.0%
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1416881-55-4 / 2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)benzene-1,4-dicarbonitrile

Standard CAS: 1416881-55-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1416881-55-4
Multi CAS
No
Molecular Formula
C104H64N6
Molecular Weight
1397.700000
Exact Mass
1397.522601
SMILES
C1=CC=C(C=C1)C2=CC3=C(C=C2)N(C4=C3C=C(C=C4)C5=CC=CC=C5)C6=C(C(=C(C(=C6N7C8=C(C=C(C=C8)C9=CC=CC=C9)C1=C7C=CC(=C1)C1=CC=CC=C1)C#N)N1C2=C(C=C(C=C2)C2=CC=CC=C2)C2=C1C=CC(=C2)C1=CC=CC=C1)N1C2=C(C=C(C=C2)C2=CC=CC=C2)C2=C1C=CC(=C2)C1=CC=CC=C1)C#N
InChI
InChI=1S/C104H64N6/c105-65-91-101(107-93-49-41-75(67-25-9-1-10-26-67)57-83(93)84-58-76(42-50-94(84)107)68-27-11-2-12-28-68)102(108-95-51-43-77(69-29-13-3-14-30-69)59-85(95)86-60-78(44-52-96(86)108)70-31-15-4-16-32-70)92(66-106)104(110-99-55-47-81(73-37-21-7-22-38-73)63-89(99)90-64-82(48-56-100(90)110)74-39-23-8-24-40-74)103(91)109-97-53-45-79(71-33-17-5-18-34-71)61-87(97)88-62-80(46-54-98(88)109)72-35-19-6-20-36-72/h1-64H
InChIKey
SOXGZQQJNNPTNZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
110
Aromatic heavy atom count
106
Rotatable bonds
12
H-bond acceptors
6
Molar refractivity
456.72
TPSA
67.3

LogP / Solubility

WLOGP
27.15
MLOGP
24.04
XLogP3
26.7
Consensus LogP
25.96
Log S (ESOL)
-25.53
Class (ESOL)
Insoluble
Log S (Ali)
-30.63
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-32.72
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)
8.03

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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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