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CAS 1071227-10-5 “4′-([2,2′:6′,2″”-terpyridin]-4′-yl)-[1,1′-biphenyl]-4-amine” molecular structure lightbox
CAS RN: 1071227-10-5

“4′-([2,2′:6′,2″”-terpyridin]-4′-yl)-[1,1′-biphenyl]-4-amine”

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260131 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1071227-10-5
  • Purity/Analytical Methods: >99.0%
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1071227-10-5 / 4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]aniline

4'-([2,2':6',2''-Terpyridin]-4'-yl)-[1,1'-biphenyl]-4-amine | 4'-([2,2':6',2"-Terpyridin]-4'-yl)-[1,1'-biphenyl]-4-amine | MFCD34473654

Standard CAS: 1071227-10-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1071227-10-5
Multi CAS
No
Molecular Formula
C27H20N4
Molecular Weight
400.500000
Exact Mass
400.168797
SMILES
C1=CC=NC(=C1)C2=CC(=CC(=N2)C3=CC=CC=N3)C4=CC=C(C=C4)C5=CC=C(C=C5)N
InChI
InChI=1S/C27H20N4/c28-23-13-11-20(12-14-23)19-7-9-21(10-8-19)22-17-26(24-5-1-3-15-29-24)31-27(18-22)25-6-2-4-16-30-25/h1-18H,28H2
InChIKey
QRSFMPAUATXILG-UHFFFAOYSA-N
Synonyms
4'-([2,2':6',2''-Terpyridin]-4'-yl)-[1,1'-biphenyl]-4-amine 4'-([2,2':6',2"-Terpyridin]-4'-yl)-[1,1'-biphenyl]-4-amine MFCD34473654 CS-0170213 H83147

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
30
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
125.98
TPSA
64.69

LogP / Solubility

WLOGP
6.12
MLOGP
5.41
XLogP3
4.7
Consensus LogP
5.41
Log S (ESOL)
-6.63
Class (ESOL)
Insoluble
Log S (Ali)
-7.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.82
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)
-0.82

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
3.5

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