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1,3,5-Tri-p-(tetrazol-5-yl)phenylbenzene

Catalog Number
ACM1006608032-1
Product Name
1,3,5-Tri-p-(tetrazol-5-yl)phenylbenzene
CAS
1006608-03-2
Category
Nitrogen-containing MOF ligand-ternary nitrogen-containing MOF ligand
IUPAC Name
5-[4-[3,5-bis[4-(2H-tetrazol-5-yl)phenyl]phenyl]phenyl]-2H-tetrazole
Molecular Weight
510.5g/mol
Molecular Formula
C27H18N12
InChI
InChI=1S/C27H18N12/c1-7-19(25-28-34-35-29-25)8-2-16(1)22-13-23(17-3-9-20(10-4-17)26-30-36-37-31-26)15-24(14-22)18-5-11-21(12-6-18)27-32-38-39-33-27/h1-15H,(H,28,29,34,35)(H,30,31,36,37)(H,32,33,38,39)
InChI Key
CGCMZTOFKIYWDN-UHFFFAOYSA-N
Complexity
652
Compound Is Canonicalized
Yes
Covalently-Bonded Unit Count
1
Defined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Exact Mass
510.17773863g/mol
Formal Charge
0
Heavy Atom Count
39
Hydrogen Bond Acceptor Count
9
Hydrogen Bond Donor Count
3
Isotope Atom Count
0
Monoisotopic Mass
510.17773863g/mol
Rotatable Bond Count
6
Topological Polar Surface Area
163Ų
Undefined Atom Stereocenter Count
0
Undefined Bond Stereocenter Count
0
XLogP3
4.4
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