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CAS 1816997-26-8 5′,5””-(naphthalene-1,4-diyl)bis(([1,1′:3′,1”-terphenyl]-4,4”-dicarboxylic acid)) molecular structure lightbox
CAS RN: 1816997-26-8

5′,5””-(naphthalene-1,4-diyl)bis(([1,1′:3′,1”-terphenyl]-4,4”-dicarboxylic acid))

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250414 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1816997-26-8
  • Purity/Analytical Methods: >99.0%
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1816997-26-8 / 4-[3-[4-[3,5-bis(4-carboxyphenyl)phenyl]naphthalen-1-yl]-5-(4-carboxyphenyl)phenyl]benzoic acid

Standard CAS: 1816997-26-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1816997-26-8
Multi CAS
No
Molecular Formula
C50H32O8
Molecular Weight
760.800000
Exact Mass
760.209718
SMILES
C1=CC=C2C(=C1)C(=CC=C2C3=CC(=CC(=C3)C4=CC=C(C=C4)C(=O)O)C5=CC=C(C=C5)C(=O)O)C6=CC(=CC(=C6)C7=CC=C(C=C7)C(=O)O)C8=CC=C(C=C8)C(=O)O
InChI
InChI=1S/C50H32O8/c51-47(52)33-13-5-29(6-14-33)37-23-38(30-7-15-34(16-8-30)48(53)54)26-41(25-37)43-21-22-44(46-4-2-1-3-45(43)46)42-27-39(31-9-17-35(18-10-31)49(55)56)24-40(28-42)32-11-19-36(20-12-32)50(57)58/h1-28H,(H,51,52)(H,53,54)(H,55,56)(H,57,58)
InChIKey
HSYRWJHNMHTPQS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
58
Aromatic heavy atom count
46
Rotatable bonds
10
H-bond acceptors
4
H-bond donors
4
Molar refractivity
224.4
TPSA
149.2

LogP / Solubility

WLOGP
11.63
MLOGP
10.31
XLogP3
11
Consensus LogP
10.98
Log S (ESOL)
-11.81
Class (ESOL)
Insoluble
Log S (Ali)
-14.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.46
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.9

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6.5

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