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CAS 1219501-17-3 4,5,9,10-TetrabroMo-2,7-bis(2-octyldodecyl)benzo[lMn][3,8]phenanthroline-1,3,6,8-tetraone molecular structure lightbox
CAS RN: 1219501-17-3

4,5,9,10-TetrabroMo-2,7-bis(2-octyldodecyl)benzo[lMn][3,8]phenanthroline-1,3,6,8-tetraone

Product Availability

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4 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260319 100mg In stock Shanghai Inquiry
Batchno.20251031 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
Batchno.20251028 1g Out of stock Inquiry
Batchno.20250906 250mg In stock Shanghai, Shenzhen, Tianjin Inquiry
  • Product code: starshine_CAS1219501-17-3
  • Purity/Analytical Methods: >99.0%
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1219501-17-3 / 2,3,9,10-tetrabromo-6,13-bis(2-octyldodecyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone

Standard CAS: 1219501-17-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1219501-17-3
Multi CAS
No
Molecular Formula
C54H82Br4N2O4
Molecular Weight
1142.900000
Exact Mass
1142.296710
SMILES
CCCCCCCCCCC(CCCCCCCC)CN1C(=O)C2=C(C(=C3C4=C2C(=C(C(=C4C(=O)N(C3=O)CC(CCCCCCCC)CCCCCCCCCC)Br)Br)C1=O)Br)Br
InChI
InChI=1S/C54H82Br4N2O4/c1-5-9-13-17-21-23-27-31-35-39(33-29-25-19-15-11-7-3)37-59-51(61)43-41-42-45(49(57)47(43)55)53(63)60(54(64)46(42)50(58)48(56)44(41)52(59)62)38-40(34-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2/h39-40H,5-38H2,1-4H3
InChIKey
HJKIMHOHQGVMNN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
64
Aromatic heavy atom count
10
Fraction Csp3
0.74
Rotatable bonds
36
H-bond acceptors
4
Molar refractivity
282.9
TPSA
74.76

LogP / Solubility

WLOGP
18.88
MLOGP
16.72
XLogP3
23.1
Consensus LogP
19.57
Log S (ESOL)
-16.56
Class (ESOL)
Insoluble
Log S (Ali)
-22.56
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-27.08
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
5.5

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