12-benzyl-8,13-dimethyl-2,3,7,12,13-pentaazatricyclo[7.4.0.0²,?]trideca-1(9),3,5,7-tetraene-5-carbonitrile

12-benzyl-8,13-dimethyl-2,3,7,12,13-pentaazatricyclo[7.4.0.0²,?]trideca-1(9),3,5,7-tetraene-5-carbonitrile

CAS: 860786-29-4

Formula: C18H18N6

SMILES: CN1N(CC2=CC=CC=C2)CCC2=C1N1N=CC(C#N)=C1N=C2C

IUPAC: 12-benzyl-8,13-dimethyl-2,3,7,12,13-pentaazatricyclo[7.4.0.0²,?]trideca-1(9),3,5,7-tetraene-5-carbonitrile

InChI: InChI=1S/C18H18N6/c1-13-16-8-9-23(12-14-6-4-3-5-7-14)22(2)18(16)24-17(21-13)15(10-19)11-20-24/h3-7,11H,8-9,12H2,1-2H3

Composition: C (67.90%), H (5.70%), N (26.40%)

Molar Mass: 318.384

Atom Count: 42

Heavy Atom Count: 24

Properties

Properties

Common Names	N/A
Aromatic Ring Count	3
Asymmetric Atom Count	0
Exact Mass	318.159294604
Formal Charge	0
FSP3	0.28
Hetero Ring Count	3
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	0
InChIKey	CCBOUNDSTIJLEX-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	113.38
Topological Polar Surface Area	60.46
Polarizability	34.7
Ring Count	4
Rotatable Bond Count	2

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