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CAS 168003-69-8 1,10-Phenanthroline, 3,8-bis(2-phenylethynyl)- molecular structure lightbox
CAS RN: 168003-69-8

1,10-Phenanthroline, 3,8-bis(2-phenylethynyl)-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260629 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS168003-69-8
  • Purity/Analytical Methods: >99.0%
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168003-69-8 / 3,8-bis(2-phenylethynyl)-1,10-phenanthroline

Standard CAS: 168003-69-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
168003-69-8
Multi CAS
No
Molecular Formula
C28H16N2
Molecular Weight
380.400000
Exact Mass
380.131349
SMILES
C1=CC=C(C=C1)C#CC2=CN=C3C(=C2)C=CC4=CC(=CN=C43)C#CC5=CC=CC=C5
InChI
InChI=1S/C28H16N2/c1-3-7-21(8-4-1)11-13-23-17-25-15-16-26-18-24(14-12-22-9-5-2-6-10-22)20-30-28(26)27(25)29-19-23/h1-10,15-20H
InChIKey
MHEPBSUIVOVLKV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
26
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
121.89
TPSA
25.78

LogP / Solubility

WLOGP
5.58
MLOGP
4.93
XLogP3
6.5
Consensus LogP
5.67
Log S (ESOL)
-6.36
Class (ESOL)
Insoluble
Log S (Ali)
-6.71
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.77
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.08

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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