Cas no 39588-54-0 ( )
structure
Product Name:
CAS No:39588-54-0
MF:C14H14BrN2
MW:290.178362369537
CID:924721
PubChem ID:54606360
Update Time:2025-04-19
Chemical and Physical Properties
Names and Identifiers
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- NSC138357
- NSC-138357
- DTXSID70714268
- 39588-54-0
- (9Z)-7,12-diazoniatricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,9,12,14-heptaene;bromide
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- Inchi： 1S/C14H14N2.BrH/c1-3-9-15-11-5-6-12-16-10-4-2-8-14(16)13(15)7-1;/h1-10H,11-12H2;1H/q+2;/p-1/b6-5-;
- InChI Key： HLUIPLYEANWBHT-YSMBQZINSA-M
- SMILES： [Br-].[N+]12C=CC=CC=1C1C=CC=C[N+]=1CC=CC2 |c:15|
Computed Properties
- Exact Mass: 216.1628
- Monoisotopic Mass: 289.03404g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 17
- Rotatable Bond Count: 0
- Complexity: 236
- Covalently-Bonded Unit Count: 2
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 7.8?2
Experimental Properties
- PSA: 6.48
- LogP: -1.49760
Related Literature
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J. Matthew Kurley,Phillip W. Halstenberg,Abbey McAlister,Stephen Raiman,Richard T. Mayes RSC Adv., 2019,9, 25602-25608
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Jacob S. Jordan,Evan R. Williams Analyst, 2021,146, 2617-2625
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Olga Guselnikova,Gérard Audran,Jean-Patrick Joly,Andrii Trelin,Evgeny V. Tretyakov,Vaclav Svorcik,Oleksiy Lyutakov,Sylvain R. A. Marque Chem. Sci., 2021,12, 4154-4161
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Yong Ping Huang,Tao Tao,Zheng Chen,Wei Han,Ying Wu,Chunjiang Kuang,Shaoxiong Zhou,Ying Chen J. Mater. Chem. A, 2014,2, 18831-18837
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