Cas no 32513-31-8 ( )
structure
Product Name:
Chemical and Physical Properties
Names and Identifiers
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- 1,2,6,7-tetraphenylcyclohepta-1,3,5-triene
- NSC-101858
- 32513-31-8
- NSC101858
- DTXSID80329221
-
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- Inchi： 1S/C31H24/c1-5-14-24(15-6-1)28-22-13-23-29(25-16-7-2-8-17-25)31(27-20-11-4-12-21-27)30(28)26-18-9-3-10-19-26/h1-23,30H
- InChI Key： ZDMWDJVHZSPCLF-UHFFFAOYSA-N
- SMILES： C1(C2C=CC=CC=2)C(=CC=CC(C2C=CC=CC=2)=C1C1C=CC=CC=1)C1C=CC=CC=1
Computed Properties
- Exact Mass: 396.18792
- Monoisotopic Mass: 396.187800766g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 0
- Heavy Atom Count: 31
- Rotatable Bond Count: 4
- Complexity: 652
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 7.6
- Topological Polar Surface Area: 0?2
Experimental Properties
- PSA: 0
Related Literature
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Kay S. McMillan,Anthony G. McCluskey,Annette Sorensen,Marie Boyd,Michele Zagnoni Analyst, 2016,141, 100-110
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A. B. F. da Silva,K. Capelle Phys. Chem. Chem. Phys., 2009,11, 4564-4569
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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Peiyuan Zeng,Xiaoxiao Wang,Ming Ye,Qiuyang Ma,Jianwen Li,Wanwan Wang,Baoyou Geng,Zhen Fang RSC Adv., 2016,6, 23074-23084
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Jason Wan Lab Chip, 2020,20, 4528-4538
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