![CAS 2764834-54-8 Benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone, 4,9-dibromo-2,7-didecyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2764834-54-8.gif)
CAS RN: 2764834-54-8
Benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone, 4,9-dibromo-2,7-didecyl-
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS2764834-54-8
- Purity/Analytical Methods: >99.0%
2764834-54-8 / 2,9-dibromo-6,13-didecyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
Basic Information
CAS
2764834-54-8
Multi CAS
No
Molecular Formula
C34H44BR2N2O4
Molecular Weight
704.500000
Exact Mass
704.164730
InChI
InChI=1S/C34H44Br2N2O4/c1-3-5-7-9-11-13-15-17-19-37-31(39)23-21-26(36)30-28-24(22-25(35)29(27(23)28)33(37)41)32(40)38(34(30)42)20-18-16-14-12-10-8-6-4-2/h21-22H,3-20H2,1-2H3
InChIKey
QZEXIVRRZCSYLZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
10
Fraction Csp3
0.59
Rotatable bonds
18
H-bond acceptors
4
Molar refractivity
175.3
TPSA
74.76
LogP / Solubility
WLOGP
9.84
MLOGP
8.72
XLogP3
11.5
Consensus LogP
10.02
Log S (ESOL)
-9.39
Class (ESOL)
Insoluble
Log S (Ali)
-12.44
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.57
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)
-0.03
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
4.5
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