![CAS 1088205-04-2 4,9-DibroMo-2,7-bis(2-decyltetradecyl)benzo[lMn][3,8]phenanthroline-1,3,6,8-tetraone molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1088205-04-2.gif)
CAS RN: 1088205-04-2
4,9-DibroMo-2,7-bis(2-decyltetradecyl)benzo[lMn][3,8]phenanthroline-1,3,6,8-tetraone
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260505 | 1g | Out of stock | Inquiry |
- Product code: starshine_CAS1088205-04-2
- Purity/Analytical Methods: >99.0%
1088205-04-2 / 2,9-dibromo-6,13-bis(2-decyltetradecyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
4,9-Dibromo-2,7-bis(2-decyltetradecyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone | 4,9-Dibromo-2,7-bis(2-decyltetradecyl)benzo[lmn][3,8]phenanthroline-1,3,6,8-tetraone | NDI1014-2Br
Basic Information
CAS
1088205-04-2
Multi CAS
Yes
Molecular Formula
C62H100Br2N2O4
Molecular Weight
1097.300000
Exact Mass
1096.602940
SMILES
CCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)C2=CC(=C3C4=C2C(=C(C=C4C(=O)N(C3=O)CC(CCCCCCCCCC)CCCCCCCCCCCC)Br)C1=O)Br
InChI
InChI=1S/C62H100Br2N2O4/c1-5-9-13-17-21-25-27-31-35-39-43-49(41-37-33-29-23-19-15-11-7-3)47-65-59(67)51-45-54(64)58-56-52(46-53(63)57(55(51)56)61(65)69)60(68)66(62(58)70)48-50(42-38-34-30-24-20-16-12-8-4)44-40-36-32-28-26-22-18-14-10-6-2/h45-46,49-50H,5-44,47-48H2,1-4H3
InChIKey
KQOCDXMACZRHBH-UHFFFAOYSA-N
Synonyms
4,9-Dibromo-2,7-bis(2-decyltetradecyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone
4,9-Dibromo-2,7-bis(2-decyltetradecyl)benzo[lmn][3,8]phenanthroline-1,3,6,8-tetraone
NDI1014-2Br
SCHEMBL15715894
DTXSID40857035
Computed Properties
Structural Parameters
Heavy atom count
70
Aromatic heavy atom count
10
Fraction Csp3
0.77
Rotatable bonds
44
H-bond acceptors
4
Molar refractivity
304.44
TPSA
74.76
LogP / Solubility
WLOGP
20.47
MLOGP
18.12
XLogP3
26.1
Consensus LogP
21.56
Log S (ESOL)
-16.74
Class (ESOL)
Insoluble
Log S (Ali)
-23.34
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-29.06
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)
5.12
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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