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77037-31-1 | 15,16,17,18-TETRAHYDRODIBENZO(E,M)(1,4,8,11)TETRAAZACYCLOTETRADECINE-7,8-DICARBONITRILE
CAS No: 77037-31-1 Catalog No: AG00573C MDL No:
Product Description
Catalog Number:
AG00573C
Chemical Name:
15,16,17,18-TETRAHYDRODIBENZO(E,M)(1,4,8,11)TETRAAZACYCLOTETRADECINE-7,8-DICARBONITRILE
CAS Number:
77037-31-1
Molecular Formula:
C20H16N6
Molecular Weight:
340.3812
IUPAC Name:
(14Z)-2,5,13,16-tetrazatricyclo[16.4.0.06,11]docosa-1(22),6,8,10,12,14,16,18,20-nonaene-14,15-dicarbonitrile
InChI:
InChI=1S/C20H16N6/c21-11-19-20(12-22)26-14-16-6-2-4-8-18(16)24-10-9-23-17-7-3-1-5-15(17)13-25-19/h1-8,13-14,23-24H,9-10H2/b20-19-,25-13?,26-14?
InChI Key:
UCHHBXJVWWEPSW-CBHMYJGPSA-N
SMILES:
N#CC1=C(C#N)N=Cc2ccccc2NCCNc2c(C=N1)cccc2
NSC Number:
307143
Properties
Complexity:
615
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
340.144g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
340.39g/mol
Monoisotopic Mass:
340.144g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
96.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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