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CAS 1103906-42-8 N,N’-Di-(4-benzoic acid)-1,2,6,7-tetrachloroperylene-3,4,9,10-tetracarboxylic acid diimide molecular structure lightbox
CAS RN: 1103906-42-8

N,N’-Di-(4-benzoic acid)-1,2,6,7-tetrachloroperylene-3,4,9,10-tetracarboxylic acid diimide

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250418 100mg / 500mg / 1g / 5g Confirm by inquiry Shandong, Shanghai Inquiry
  • Product code: starshine_CAS1103906-42-8
  • Purity/Analytical Methods: >99.0%
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1103906-42-8 / 4-[18-(4-carboxyphenyl)-11,14,22,26-tetrachloro-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]benzoic acid

4,4'-(5,6,12,13-Tetrachloro-1,3,8,10-tetraoxo-1,3,8,10-tetrahydroanthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-2,9-diyl)dibenzoic acid | SCHEMBL15248669 | 4,4'-(5,6,12,13-Tetrachloro-1,3,8,10-tetraoxoanthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-2,9(1h,3h

Standard CAS: 1103906-42-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1103906-42-8
Multi CAS
No
Molecular Formula
C38H14Cl4N2O8
Molecular Weight
768.300000
Exact Mass
767.947476
SMILES
C1=CC(=CC=C1C(=O)O)N2C(=O)C3=CC(=C4C5=C(C=C6C7=C5C(=C(C=C7C(=O)N(C6=O)C8=CC=C(C=C8)C(=O)O)Cl)C9=C(C=C(C3=C49)C2=O)Cl)Cl)Cl
InChI
InChI=1S/C38H14Cl4N2O8/c39-21-9-17-25-18(34(46)43(33(17)45)15-5-1-13(2-6-15)37(49)50)10-22(40)28-30-24(42)12-20-26-19(11-23(41)29(32(26)30)27(21)31(25)28)35(47)44(36(20)48)16-7-3-14(4-8-16)38(51)52/h1-12H,(H,49,50)(H,51,52)
InChIKey
XUZGEKZVPQDAAU-UHFFFAOYSA-N
Synonyms
4,4'-(5,6,12,13-Tetrachloro-1,3,8,10-tetraoxo-1,3,8,10-tetrahydroanthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-2,9-diyl)dibenzoic acid SCHEMBL15248669 4,4'-(5,6,12,13-Tetrachloro-1,3,8,10-tetraoxoanthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-2,9(1h,3h H42346 4,4 inverted exclamation marka-(5,6,12,13-Tetrachloro-1,3,8,10-tetrahydro-1,3,8,10-tetraoxoanthra[2,1,9-def:6,5,10-d'e'f inverted exclamation marka]diisoquinoline-2,9-diyl)bis[benzoic acid]

Computed Properties

Structural Parameters

Heavy atom count
52
Aromatic heavy atom count
32
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
196.77
TPSA
149.36

LogP / Solubility

WLOGP
9.35
MLOGP
8.29
XLogP3
8.4
Consensus LogP
8.68
Log S (ESOL)
-10.68
Class (ESOL)
Insoluble
Log S (Ali)
-12.61
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.89
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.77

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
7

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