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CAS 1062555-91-2 2,7-bis-(4-bromophen-1-yl)-9,9-dimethyl-9H-fluorene molecular structure lightbox
CAS RN: 1062555-91-2

2,7-bis-(4-bromophen-1-yl)-9,9-dimethyl-9H-fluorene

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260616 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1062555-91-2
  • Purity/Analytical Methods: >99.0%
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1062555-91-2 / 2,7-bis(4-bromophenyl)-9,9-dimethylfluorene

2,7-Bis(4-bromophenyl)-9,9-dimethyl-9H-fluorene | 2,7-bis-(4-bromophen-1-yl)-9,9-dimethyl-9H-fluorene | SCHEMBL824234

Standard CAS: 1062555-91-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1062555-91-2
Multi CAS
No
Molecular Formula
C27H20Br2
Molecular Weight
504.300000
Exact Mass
503.991130
SMILES
CC1(C2=C(C=CC(=C2)C3=CC=C(C=C3)Br)C4=C1C=C(C=C4)C5=CC=C(C=C5)Br)C
InChI
InChI=1S/C27H20Br2/c1-27(2)25-15-19(17-3-9-21(28)10-4-17)7-13-23(25)24-14-8-20(16-26(24)27)18-5-11-22(29)12-6-18/h3-16H,1-2H3
InChIKey
WALDNJBHNDUKDF-UHFFFAOYSA-N
Synonyms
2,7-Bis(4-bromophenyl)-9,9-dimethyl-9H-fluorene 2,7-bis-(4-bromophen-1-yl)-9,9-dimethyl-9H-fluorene SCHEMBL824234 DB-408766 H61855

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
24
Fraction Csp3
0.11
Rotatable bonds
2
Molar refractivity
130.28
TPSA
0.0000

LogP / Solubility

WLOGP
8.85
MLOGP
7.83
XLogP3
9.1
Consensus LogP
8.59
Log S (ESOL)
-9.02
Class (ESOL)
Insoluble
Log S (Ali)
-10.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.52
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)
0.49

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
3.5

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