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CAS 1268491-06-0 3,6-Dibromo-9-(heptadecan-9-yl)-9H-carbazole molecular structure lightbox
CAS RN: 1268491-06-0

3,6-Dibromo-9-(heptadecan-9-yl)-9H-carbazole

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251222 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1268491-06-0
  • Purity/Analytical Methods: >99.0%
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1268491-06-0 / 3,6-dibromo-9-heptadecan-9-ylcarbazole

Standard CAS: 1268491-06-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1268491-06-0
Multi CAS
No
Molecular Formula
C29H41Br2N
Molecular Weight
563.400000
Exact Mass
563.158530
SMILES
CCCCCCCCC(CCCCCCCC)N1C2=C(C=C(C=C2)Br)C3=C1C=CC(=C3)Br
InChI
InChI=1S/C29H41Br2N/c1-3-5-7-9-11-13-15-25(16-14-12-10-8-6-4-2)32-28-19-17-23(30)21-26(28)27-22-24(31)18-20-29(27)32/h17-22,25H,3-16H2,1-2H3
InChIKey
SMZSNGZJEMOSFU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
13
Fraction Csp3
0.59
Rotatable bonds
15
H-bond acceptors
1
Molar refractivity
149.87
TPSA
4.93

LogP / Solubility

WLOGP
11.36
MLOGP
10.04
XLogP3
12.6
Consensus LogP
11.33
Log S (ESOL)
-9.8
Class (ESOL)
Insoluble
Log S (Ali)
-12.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.55
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)
1.91

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
2.5

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