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Home > Other Heterocycles > 77712-46-0
77712-46-0 | 6-[3-(4-phenylphenyl)-5-thia-1,2,7,8-tetrazabicyclo[4.3.0]nona-2,6-dien-9-ylidene]cyclohexa-2,4-dien-1-one
CAS No: 77712-46-0 Catalog No: AG0057T7 MDL No:
Product Description
Catalog Number:
AG0057T7
Chemical Name:
6-[3-(4-phenylphenyl)-5-thia-1,2,7,8-tetrazabicyclo[4.3.0]nona-2,6-dien-9-ylidene]cyclohexa-2,4-dien-1-one
CAS Number:
77712-46-0
Molecular Formula:
C22H16N4OS
Molecular Weight:
384.4536
IUPAC Name:
2-[6-(4-phenylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]phenol
InChI:
InChI=1S/C22H16N4OS/c27-20-9-5-4-8-18(20)21-23-24-22-26(21)25-19(14-28-22)17-12-10-16(11-13-17)15-6-2-1-3-7-15/h1-13,27H,14H2
InChI Key:
VJEYWADLANULRT-UHFFFAOYSA-N
SMILES:
O=C1C=CC=CC1=c1[nH]nc2n1N=C(CS2)c1ccc(cc1)c1ccccc1
NSC Number:
320255
Properties
Complexity:
559
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
384.104g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
384.457g/mol
Monoisotopic Mass:
384.104g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
88.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
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