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13831-68-0 | 1,2,4,5,3,6-Tetrazadiborine, hexahydro-1,2,3,4,5,6-hexaphenyl-
CAS No: 13831-68-0 Catalog No: AG0018IK MDL No:
Product Description
Catalog Number:
AG0018IK
Chemical Name:
1,2,4,5,3,6-Tetrazadiborine, hexahydro-1,2,3,4,5,6-hexaphenyl-
CAS Number:
13831-68-0
Molecular Formula:
C36H30B2N4
Molecular Weight:
540.2722
IUPAC Name:
1,2,3,4,5,6-hexakis-phenyl-1,2,4,5,3,6-tetrazadiborinane
InChI:
InChI=1S/C36H30B2N4/c1-7-19-31(20-8-1)37-39(33-23-11-3-12-24-33)41(35-27-15-5-16-28-35)38(32-21-9-2-10-22-32)42(36-29-17-6-18-30-36)40(37)34-25-13-4-14-26-34/h1-30H
InChI Key:
PRFXPJSUFJJBEF-UHFFFAOYSA-N
SMILES:
c1ccc(cc1)N1N(c2ccccc2)B(c2ccccc2)N(N(B1c1ccccc1)c1ccccc1)c1ccccc1
Properties
Complexity:
678
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
540.266g/mol
Formal Charge:
0
Heavy Atom Count:
42
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
540.284g/mol
Monoisotopic Mass:
540.266g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
13A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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