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CAS 1356240-65-7 1-Bromo-7-(n-butoxyl)perylenediimide molecular structure lightbox
CAS RN: 1356240-65-7

1-Bromo-7-(n-butoxyl)perylenediimide

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250318 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1356240-65-7
  • Purity/Analytical Methods: >99.0%
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1356240-65-7 / 11-bromo-22-butoxy-7,18-bis(2-ethylhexyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone

Standard CAS: 1356240-65-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1356240-65-7
Multi CAS
No
Molecular Formula
C44H49BrN2O5
Molecular Weight
765.800000
Exact Mass
764.282490
SMILES
CCCCC(CC)CN1C(=O)C2=C3C(=CC(=C4C3=C(C=C2)C5=C(C=C6C7=C(C=CC4=C57)C(=O)N(C6=O)CC(CC)CCCC)Br)OCCCC)C1=O
InChI
InChI=1S/C44H49BrN2O5/c1-6-11-14-25(9-4)23-46-41(48)29-19-17-28-38-34(52-20-13-8-3)22-32-36-30(42(49)47(44(32)51)24-26(10-5)15-12-7-2)18-16-27(40(36)38)37-33(45)21-31(43(46)50)35(29)39(28)37/h16-19,21-22,25-26H,6-15,20,23-24H2,1-5H3
InChIKey
MWTPEWXKKIQGSV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
52
Aromatic heavy atom count
20
Fraction Csp3
0.45
Rotatable bonds
16
H-bond acceptors
5
Molar refractivity
213.1
TPSA
83.99

LogP / Solubility

WLOGP
11.3
MLOGP
10.01
XLogP3
11.9
Consensus LogP
11.07
Log S (ESOL)
-10.94
Class (ESOL)
Insoluble
Log S (Ali)
-14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.94
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)
0.63

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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