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CAS 1800468-70-5 3,3’’-[[(1,2-Diphenylethane-1,2-diyl)bis(azanylylidene)]bis(methanylylidene)]bis(2’-benzyl-2-hydroxy-[1,1’-binaphthalene]) molecular structure lightbox
CAS RN: 1800468-70-5

3,3’’-[[(1,2-Diphenylethane-1,2-diyl)bis(azanylylidene)]bis(methanylylidene)]bis(2’-benzyl-2-hydroxy-[1,1’-binaphthalene])

  • Product code: SSC-080451
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1800468-70-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

1800468-70-5 / 1-(2-benzylnaphthalen-1-yl)-3-[[2-[[4-(2-benzylnaphthalen-1-yl)-3-hydroxynaphthalen-2-yl]methylideneamino]-1,2-diphenylethyl]iminomethyl]naphthalen-2-ol

Standard CAS: 1800468-70-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1800468-70-5
Multi CAS
No
Molecular Formula
C70H52N2O2
Molecular Weight
953.200000
Exact Mass
952.402879
SMILES
C1=CC=C(C=C1)CC2=C(C3=CC=CC=C3C=C2)C4=C(C(=CC5=CC=CC=C54)C=NC(C6=CC=CC=C6)C(C7=CC=CC=C7)N=CC8=CC9=CC=CC=C9C(=C8O)C1=C(C=CC2=CC=CC=C21)CC1=CC=CC=C1)O
InChI
InChI=1S/C70H52N2O2/c73-69-57(43-53-31-15-19-35-61(53)65(69)63-55(41-47-21-5-1-6-22-47)39-37-49-25-13-17-33-59(49)63)45-71-67(51-27-9-3-10-28-51)68(52-29-11-4-12-30-52)72-46-58-44-54-32-16-20-36-62(54)66(70(58)74)64-56(42-48-23-7-2-8-24-48)40-38-50-26-14-18-34-60(50)64/h1-40,43-46,67-68,73-74H,41-42H2
InChIKey
OUZSJKSLLNGHEV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
74
Aromatic heavy atom count
64
Fraction Csp3
0.06
Rotatable bonds
13
H-bond acceptors
4
H-bond donors
2
Molar refractivity
309.16
TPSA
65.18

LogP / Solubility

WLOGP
17.25
MLOGP
15.27
XLogP3
17.5
Consensus LogP
16.67
Log S (ESOL)
-16.4
Class (ESOL)
Insoluble
Log S (Ali)
-19.83
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-21.73
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)
3.71

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9.5

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