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CAS 1060735-19-4 3,6-bis(9-phenyl-9H-carbazol-3-yl)-9H-carbazole molecular structure lightbox
CAS RN: 1060735-19-4

3,6-bis(9-phenyl-9H-carbazol-3-yl)-9H-carbazole

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  • Product code: starshine_CAS1060735-19-4
  • Purity/Analytical Methods: >99.0%
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1060735-19-4 / 3,6-bis(9-phenylcarbazol-3-yl)-9H-carbazole

9,9''-Diphenyl-9H,9'H,9''H-3,3':6',3''-tercarbazole | 3,6-bis(9-phenyl-9H-carbazol-3-yl)-9H-carbazole | 3,6-bis(9-phenylcarbazol-3-yl)-9H-carbazole

Standard CAS: 1060735-19-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1060735-19-4
Multi CAS
No
Molecular Formula
C48H31N3
Molecular Weight
649.800000
Exact Mass
649.251798
SMILES
C1=CC=C(C=C1)N2C3=C(C=C(C=C3)C4=CC5=C(C=C4)NC6=C5C=C(C=C6)C7=CC8=C(C=C7)N(C9=CC=CC=C98)C1=CC=CC=C1)C1=CC=CC=C12
InChI
InChI=1S/C48H31N3/c1-3-11-35(12-4-1)50-45-17-9-7-15-37(45)41-29-33(21-25-47(41)50)31-19-23-43-39(27-31)40-28-32(20-24-44(40)49-43)34-22-26-48-42(30-34)38-16-8-10-18-46(38)51(48)36-13-5-2-6-14-36/h1-30,49H
InChIKey
WHNXOCRGAXKSKD-UHFFFAOYSA-N
Synonyms
9,9''-Diphenyl-9H,9'H,9''H-3,3':6',3''-tercarbazole 3,6-bis(9-phenyl-9H-carbazol-3-yl)-9H-carbazole 3,6-bis(9-phenylcarbazol-3-yl)-9H-carbazole 3,6-bis(9-phenylcarbazol-3-yl)carbazole MFCD29054754

Computed Properties

Structural Parameters

Heavy atom count
51
Aromatic heavy atom count
51
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
215.35
TPSA
25.65

LogP / Solubility

WLOGP
12.85
MLOGP
11.36
XLogP3
12.8
Consensus LogP
12.34
Log S (ESOL)
-12.44
Class (ESOL)
Insoluble
Log S (Ali)
-14.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.03
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)
2.44

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
8

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