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CAS 120260-01-7 4,4′-Bis(9-carbazolyl)-2,2′-dimethylbiphenyl molecular structure lightbox
CAS RN: 120260-01-7

4,4′-Bis(9-carbazolyl)-2,2′-dimethylbiphenyl

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  • Product code: starshine_CAS120260-01-7
  • Purity/Analytical Methods: >99.0%
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120260-01-7 / 9-[4-(4-carbazol-9-yl-2-methylphenyl)-3-methylphenyl]carbazole

4,4'-BIS(9-CARBAZOLYL)-2,2'-DIMETHYLBIPHENYL | 4,4'-Bis(9H-carbazol-9-yl)-2,2'-dimethylbiphenyl | RefChem:506563

Standard CAS: 120260-01-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
120260-01-7
Multi CAS
Yes
Molecular Formula
C38H28N2
Molecular Weight
512.600000
Exact Mass
512.225249
SMILES
CC1=C(C=CC(=C1)N2C3=CC=CC=C3C4=CC=CC=C42)C5=C(C=C(C=C5)N6C7=CC=CC=C7C8=CC=CC=C86)C
InChI
InChI=1S/C38H28N2/c1-25-23-27(39-35-15-7-3-11-31(35)32-12-4-8-16-36(32)39)19-21-29(25)30-22-20-28(24-26(30)2)40-37-17-9-5-13-33(37)34-14-6-10-18-38(34)40/h3-24H,1-2H3
InChIKey
LTUJKAYZIMMJEP-UHFFFAOYSA-N
Synonyms
4,4'-BIS(9-CARBAZOLYL)-2,2'-DIMETHYLBIPHENYL 4,4'-Bis(9H-carbazol-9-yl)-2,2'-dimethylbiphenyl RefChem:506563 810-991-9 890-926-9

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
38
Fraction Csp3
0.05
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
170.03
TPSA
9.86

LogP / Solubility

WLOGP
10.16
MLOGP
8.98
XLogP3
10.4
Consensus LogP
9.85
Log S (ESOL)
-9.93
Class (ESOL)
Insoluble
Log S (Ali)
-11.1
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.79
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)
1.37

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6.5

Safety & Transport

Pictogram(s)
Irritant Corrosive
Signal
Warning Danger
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501

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