CCCc1nc(C(C)(O)CC)c(C#N)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
SMILES: CCCc1nc(C(C)(O)CC)c(C#N)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1

Molecular Processing

Molecular formula
C44H41N7O
Molecular weight
683.86
Exact mass
683.3373
XLogP
8.53
TPSA
105.44
H-bond donors
1
H-bond acceptors
6
Rotatable bonds
12
Heavy atoms
52
Rings
7
Aromatic rings
7
Saturated rings
0
Aliphatic rings
0
Stereo centers
1
Undefined stereo
1
Formal charge
0
Heteroatoms
8
Covalent units
1
Fraction Csp3
0.205
Molar refractivity
203.2

Supplementary Information

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