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Home > Pyridines > 139781-09-2
139781-09-2 | 5H-Cyclopenta[2,1-b:3,4-b']dipyridine, 5,5-bis(4-pyridinylmethyl)-, monohydrate (9CI)
CAS No: 139781-09-2 Catalog No: AG001BPP MDL No:
Product Description
Catalog Number:
AG001BPP
Chemical Name:
5H-Cyclopenta[2,1-b:3,4-b']dipyridine, 5,5-bis(4-pyridinylmethyl)-, monohydrate (9CI)
CAS Number:
139781-09-2
Molecular Formula:
C23H20N4O
Molecular Weight:
368.4311
IUPAC Name:
8,8-bis(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;hydrate
InChI:
InChI=1S/C23H18N4.H2O/c1-3-19-21(26-9-1)22-20(4-2-10-27-22)23(19,15-17-5-11-24-12-6-17)16-18-7-13-25-14-8-18;/h1-14H,15-16H2;1H2
InChI Key:
NFNHFSQIMHVLMF-UHFFFAOYSA-N
SMILES:
n1ccc(cc1)CC1(Cc2ccncc2)c2cccnc2c2c1cccn2.O
UNII:
RAG2185DR1
Properties
Complexity:
439
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
368.164g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
368.44g/mol
Monoisotopic Mass:
368.164g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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