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CAS 1101848-45-6 3,5-Di-9H-carbazol-9-ylbenzonitrile molecular structure lightbox
CAS RN: 1101848-45-6

3,5-Di-9H-carbazol-9-ylbenzonitrile

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251216 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1101848-45-6
  • Purity/Analytical Methods: >99.0%
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1101848-45-6 / 3,5-di(carbazol-9-yl)benzonitrile

3,5-Di(9H-carbazol-9-yl)benzonitrile | 3,5-2CzBN | 3,5-bis(9H-carbazol-9-yl)benzonitrile

Standard CAS: 1101848-45-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1101848-45-6
Multi CAS
No
Molecular Formula
C31H19N3
Molecular Weight
433.500000
Exact Mass
433.157898
SMILES
C1=CC=C2C(=C1)C3=CC=CC=C3N2C4=CC(=CC(=C4)C#N)N5C6=CC=CC=C6C7=CC=CC=C75
InChI
InChI=1S/C31H19N3/c32-20-21-17-22(33-28-13-5-1-9-24(28)25-10-2-6-14-29(25)33)19-23(18-21)34-30-15-7-3-11-26(30)27-12-4-8-16-31(27)34/h1-19H
InChIKey
QHDXMMCGGVJXIP-UHFFFAOYSA-N
Synonyms
3,5-Di(9H-carbazol-9-yl)benzonitrile 3,5-2CzBN 3,5-bis(9H-carbazol-9-yl)benzonitrile SCHEMBL8282719 SCHEMBL30570321

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
32
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
139.83
TPSA
33.65

LogP / Solubility

WLOGP
7.75
MLOGP
6.85
XLogP3
7.8
Consensus LogP
7.47
Log S (ESOL)
-7.98
Class (ESOL)
Insoluble
Log S (Ali)
-8.71
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.15
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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