![CAS 1207961-82-7 2-(( Z )-2-(( E )-2-(1,1-diMethyl-5,6-dihydro-1H-pyrrolo[3,2,1-ij ]quinolin-2(4H)-ylidene)ethylidene)-3-oxo-2,3-dihydro-1H-inden-1-ylidene)Malononitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB42602879.gif)
CAS RN: 1207961-82-7
2-(( Z )-2-(( E )-2-(1,1-diMethyl-5,6-dihydro-1H-pyrrolo[3,2,1-ij ]quinolin-2(4H)-ylidene)ethylidene)-3-oxo-2,3-dihydro-1H-inden-1-ylidene)Malononitrile
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1207961-82-7
- Purity/Analytical Methods: >99.0%
1207961-82-7 / 2-[(2Z)-2-[(2E)-2-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)ethylidene]-3-oxoinden-1-ylidene]propanedinitrile
2-(2-(2-(1,1-Dimethyl-5,6-dihydro-1H-pyrrolo[3,2,1-ij]quinolin-2(4H)-ylidene)ethylidene)-3-oxo-2,3-dihydro-1H-inden-1-ylidene)malononitrile | SCHEMBL12722217
Basic Information
CAS
1207961-82-7
Multi CAS
Yes
Molecular Formula
C27H21N3O
Molecular Weight
403.500000
Exact Mass
403.168462
SMILES
CC\1(C2=CC=CC3=C2N(/C1=C/C=C\4/C(=C(C#N)C#N)C5=CC=CC=C5C4=O)CCC3)C
InChI
InChI=1S/C27H21N3O/c1-27(2)22-11-5-7-17-8-6-14-30(25(17)22)23(27)13-12-21-24(18(15-28)16-29)19-9-3-4-10-20(19)26(21)31/h3-5,7,9-13H,6,8,14H2,1-2H3/b21-12-,23-13-
InChIKey
XCFYTQCAMLKFSO-JNCKMVCSSA-N
Synonyms
2-(2-(2-(1,1-Dimethyl-5,6-dihydro-1H-pyrrolo[3,2,1-ij]quinolin-2(4H)-ylidene)ethylidene)-3-oxo-2,3-dihydro-1H-inden-1-ylidene)malononitrile
SCHEMBL12722217
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
120.22
TPSA
67.89
LogP / Solubility
WLOGP
5.24
MLOGP
4.63
XLogP3
4.9
Consensus LogP
4.92
Log S (ESOL)
-5.86
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.65
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.75
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-1.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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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