CAS RN: 1059179-65-5
IN1628, 2,7-Dibromo-9,9-bis(4-hexylphenyl)-9H-fluorene
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250223 | 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1059179-65-5
- Purity/Analytical Methods: >99.0%
1059179-65-5 / 2,7-dibromo-9,9-bis(4-hexylphenyl)fluorene
2,7-Dibromo-9,9-bis(4-hexylphenyl)-9H-fluorene | 2,7-dibromo-9,9-bis(4-hexylphenyl)fluorene | SCHEMBL2825081
Basic Information
CAS
1059179-65-5
Multi CAS
No
Molecular Formula
C37H40Br2
Molecular Weight
644.500000
Exact Mass
644.147630
SMILES
CCCCCCC1=CC=C(C=C1)C2(C3=C(C=CC(=C3)Br)C4=C2C=C(C=C4)Br)C5=CC=C(C=C5)CCCCCC
InChI
InChI=1S/C37H40Br2/c1-3-5-7-9-11-27-13-17-29(18-14-27)37(30-19-15-28(16-20-30)12-10-8-6-4-2)35-25-31(38)21-23-33(35)34-24-22-32(39)26-36(34)37/h13-26H,3-12H2,1-2H3
InChIKey
VEVPFFNTCVXORC-UHFFFAOYSA-N
Synonyms
2,7-Dibromo-9,9-bis(4-hexylphenyl)-9H-fluorene
2,7-dibromo-9,9-bis(4-hexylphenyl)fluorene
SCHEMBL2825081
SCHEMBL29971139
DB-116505
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
24
Fraction Csp3
0.35
Rotatable bonds
12
Molar refractivity
174.84
TPSA
0.0000
LogP / Solubility
WLOGP
11.82
MLOGP
10.46
XLogP3
14
Consensus LogP
12.09
Log S (ESOL)
-10.95
Class (ESOL)
Insoluble
Log S (Ali)
-13.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.1
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.74
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
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