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CAS 1015473-19-4 “C2C6-PDI-BrAnthra[2,1,9-def:6,5,10-d’e’f’]diisoquinoline-1,3,8,10(2H,9H)-tetrone, 5-bromo-2,9-bis(2-ethylhexyl)” molecular structure lightbox
CAS RN: 1015473-19-4

“C2C6-PDI-BrAnthra[2,1,9-def:6,5,10-d’e’f’]diisoquinoline-1,3,8,10(2H,9H)-tetrone, 5-bromo-2,9-bis(2-ethylhexyl)”

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260628 100mg In stock Shanghai Inquiry
Batchno.20260420 1g In stock Shanghai Inquiry
Batchno.20250623 250mg In stock Shanghai Inquiry
  • Product code: SSC-002367
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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: 1g
  • Available purity: ＞97%
  • 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 1015473-19-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

1015473-19-4 / 11-bromo-7,18-bis(2-ethylhexyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

5-Bromo-2,9-bis(2-ethylhexyl)anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetraone | PDI26-Br | 11-bromo-7,18-bis(2-ethylhexyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

Standard CAS: 1015473-19-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1015473-19-4
Multi CAS
No
Molecular Formula
C40H41BrN2O4
Molecular Weight
693.700000
Exact Mass
692.224970
SMILES
CCCCC(CC)CN1C(=O)C2=C3C(=CC=C4C3=C(C=C2)C5=C6C4=C(C=C7C6=C(C=C5)C(=O)N(C7=O)CC(CC)CCCC)Br)C1=O
InChI
InChI=1S/C40H41BrN2O4/c1-5-9-11-22(7-3)20-42-37(44)27-16-13-24-25-14-17-29-34-30(40(47)43(39(29)46)21-23(8-4)12-10-6-2)19-31(41)35(36(25)34)26-15-18-28(38(42)45)33(27)32(24)26/h13-19,22-23H,5-12,20-21H2,1-4H3
InChIKey
YZYKBMYMJDIUCL-UHFFFAOYSA-N
Synonyms
5-Bromo-2,9-bis(2-ethylhexyl)anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetraone PDI26-Br 11-bromo-7,18-bis(2-ethylhexyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone C40H41BrN2O4 SY278868

Computed Properties

Structural Parameters

Heavy atom count
47
Aromatic heavy atom count
20
Fraction Csp3
0.4
Rotatable bonds
12
H-bond acceptors
4
Molar refractivity
192.7
TPSA
74.76

LogP / Solubility

WLOGP
10.12
MLOGP
8.97
XLogP3
10.7
Consensus LogP
9.93
Log S (ESOL)
-10.04
Class (ESOL)
Insoluble
Log S (Ali)
-12.56
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.01
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)
0.24

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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