CAS RN: 1469703-61-4
2,4,5,6-Tetra(3,6-dimethylcarbazol-9-yl)-1,3-dicyanobenzene
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS1469703-61-4
- Purity/Analytical Methods: >99.0%
1469703-61-4 / 2,4,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile
Basic Information
CAS
1469703-61-4
Multi CAS
No
Molecular Formula
C64H48N6
Molecular Weight
901.100000
Exact Mass
900.394046
SMILES
CC1=CC2=C(C=C1)N(C3=C2C=C(C=C3)C)C4=C(C(=C(C(=C4C#N)N5C6=C(C=C(C=C6)C)C7=C5C=CC(=C7)C)N8C9=C(C=C(C=C9)C)C1=C8C=CC(=C1)C)N1C2=C(C=C(C=C2)C)C2=C1C=CC(=C2)C)C#N
InChI
InChI=1S/C64H48N6/c1-35-9-17-53-43(25-35)44-26-36(2)10-18-54(44)67(53)61-51(33-65)62(68-55-19-11-37(3)27-45(55)46-28-38(4)12-20-56(46)68)64(70-59-23-15-41(7)31-49(59)50-32-42(8)16-24-60(50)70)63(52(61)34-66)69-57-21-13-39(5)29-47(57)48-30-40(6)14-22-58(48)69/h9-32H,1-8H3
InChIKey
QQMMPYKNIRXFFW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
70
Aromatic heavy atom count
58
Fraction Csp3
0.12
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
291.12
TPSA
67.3
LogP / Solubility
WLOGP
16.29
MLOGP
14.42
XLogP3
16.6
Consensus LogP
15.77
Log S (ESOL)
-16.04
Class (ESOL)
Insoluble
Log S (Ali)
-18.71
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-19.51
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
3.35
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
9
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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