[email protected]
CAS 1185464-11-2 1,3,5-tris (4′-tripyridinylphenyl) benzene molecular structure lightbox
CAS RN: 1185464-11-2

1,3,5-tris (4′-tripyridinylphenyl) benzene

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250910 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1185464-11-2
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1185464-11-2 / 4-[4-[3,5-bis[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]-2,6-dipyridin-2-ylpyridine

4',4''''-[5'-(4-[2,2':6',2''-Terpyridin]-4'-ylphenyl)[1,1':3',1''-terphenyl]-4,4''-diyl]bis[2,2':6',2''-terpyridine] | 1,3,5-tris(4'-tripyridinylphenyl)benzene | SCHEMBL18489879

Standard CAS: 1185464-11-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1185464-11-2
Multi CAS
No
Molecular Formula
C69H45N9
Molecular Weight
1000.200000
Exact Mass
999.379792
SMILES
C1=CC=NC(=C1)C2=CC(=CC(=N2)C3=CC=CC=N3)C4=CC=C(C=C4)C5=CC(=CC(=C5)C6=CC=C(C=C6)C7=CC(=NC(=C7)C8=CC=CC=N8)C9=CC=CC=N9)C1=CC=C(C=C1)C1=CC(=NC(=C1)C1=CC=CC=N1)C1=CC=CC=N1
InChI
InChI=1S/C69H45N9/c1-7-31-70-58(13-1)64-40-55(41-65(76-64)59-14-2-8-32-71-59)49-25-19-46(20-26-49)52-37-53(47-21-27-50(28-22-47)56-42-66(60-15-3-9-33-72-60)77-67(43-56)61-16-4-10-34-73-61)39-54(38-52)48-23-29-51(30-24-48)57-44-68(62-17-5-11-35-74-62)78-69(45-57)63-18-6-12-36-75-63/h1-45H
InChIKey
INQKJZZPAKPNHT-UHFFFAOYSA-N
Synonyms
4',4''''-[5'-(4-[2,2':6',2''-Terpyridin]-4'-ylphenyl)[1,1':3',1''-terphenyl]-4,4''-diyl]bis[2,2':6',2''-terpyridine] 1,3,5-tris(4'-tripyridinylphenyl)benzene SCHEMBL18489879 C69H45N9 MFCD34705923

Computed Properties

Structural Parameters

Heavy atom count
78
Aromatic heavy atom count
78
Rotatable bonds
12
H-bond acceptors
9
Molar refractivity
311.83
TPSA
116.01

LogP / Solubility

WLOGP
16.25
MLOGP
14.39
XLogP3
12.2
Consensus LogP
14.28
Log S (ESOL)
-16.22
Class (ESOL)
Insoluble
Log S (Ali)
-19.49
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-21.09
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
2.71

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
9

Customers Also Viewed

Get In Touch

Contact Us