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CAS 349669-77-8 4-(1-Pyrenyl)-N,N-bis[4-(1-pyrenyl)phenyl]benzenamine molecular structure lightbox
CAS RN: 349669-77-8

4-(1-Pyrenyl)-N,N-bis[4-(1-pyrenyl)phenyl]benzenamine

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Batchno.20260531 1g Out of stock Inquiry
  • Product code: starshine_CAS349669-77-8
  • Purity/Analytical Methods: >99.0%
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349669-77-8 / 4-pyren-1-yl-N,N-bis(4-pyren-1-ylphenyl)aniline

Standard CAS: 349669-77-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
349669-77-8
Multi CAS
No
Molecular Formula
C66H39N
Molecular Weight
846.000000
Exact Mass
845.308250
InChI
InChI=1S/C66H39N/c1-4-43-10-13-49-22-34-55(58-37-25-46(7-1)61(43)64(49)58)40-16-28-52(29-17-40)67(53-30-18-41(19-31-53)56-35-23-50-14-11-44-5-2-8-47-26-38-59(56)65(50)62(44)47)54-32-20-42(21-33-54)57-36-24-51-15-12-45-6-3-9-48-27-39-60(57)66(51)63(45)48/h1-39H
InChIKey
SKODVKMYBGXHOZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
67
Aromatic heavy atom count
66
Rotatable bonds
6
H-bond acceptors
1
Molar refractivity
288.55
TPSA
3.24

LogP / Solubility

WLOGP
18.85
MLOGP
16.67
XLogP3
19.4
Consensus LogP
18.31
Log S (ESOL)
-17.29
Class (ESOL)
Insoluble
Log S (Ali)
-20.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-21.52
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)
5.5

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
10

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