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CAS 1486512-62-2 1,10-Phenanthroline, 3-[4-(1,2,2-triphenylethenyl)phenyl]- molecular structure lightbox
CAS RN: 1486512-62-2

1,10-Phenanthroline, 3-[4-(1,2,2-triphenylethenyl)phenyl]-

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Batchno.20250522 50mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1486512-62-2
  • Purity/Analytical Methods: >99.0%
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1486512-62-2 / 3-[4-(1,2,2-triphenylethenyl)phenyl]-1,10-phenanthroline

Standard CAS: 1486512-62-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1486512-62-2
Multi CAS
No
Molecular Formula
C38H26N2
Molecular Weight
510.600000
Exact Mass
510.209599
SMILES
C1=CC=C(C=C1)C(=C(C2=CC=CC=C2)C3=CC=C(C=C3)C4=CN=C5C(=C4)C=CC6=C5N=CC=C6)C7=CC=CC=C7
InChI
InChI=1S/C38H26N2/c1-4-11-28(12-5-1)35(29-13-6-2-7-14-29)36(30-15-8-3-9-16-30)31-20-18-27(19-21-31)34-25-33-23-22-32-17-10-24-39-37(32)38(33)40-26-34/h1-26H
InChIKey
BNDJPEALBWNQFN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
38
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
166.82
TPSA
25.78

LogP / Solubility

WLOGP
9.46
MLOGP
8.36
XLogP3
10.1
Consensus LogP
9.31
Log S (ESOL)
-9.34
Class (ESOL)
Insoluble
Log S (Ali)
-10.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.43
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.88

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
6

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