Synonyms
(R)-4,4-Dibutyl-2,6-Bis(3,4,5-Trifluorophenyl)-4,5-Dihydro-3H-Dinaphtho[7,6,1,2-Cde]Azepinium Bromide
IUPAC Name
13,13-dibutyl-10,16-bis(3,4,5-trifluorophenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene;bromide
Molecular Weight
748.64
Molecular Formula
C42H36BrF6N
Canonical SMILES
CCCC[N+]1(CC2=C(C3=CC=CC=C3C=C2C4=CC(=C(C(=C4)F)F)F)C5=C(C1)C(=CC6=CC=CC=C65)C7=CC(=C(C(=C7)F)F)F)CCCC.[Br-];
InChI
LOMUZNOWQYZTRP-UHFFFAOYSA-M
InChI Key
InChI=1S/C42H36F6N.BrH/c1-3-5-15-49(16-6-4-2)23-33-31(27-19-35(43)41(47)36(44)20-27)17-25-11-7-9-13-29(25)39(33)40-30-14-10-8-12-26(30)18-32(34(40)24-49)28-21-37(45)42(48)38(46)22-28;/h7-14,17-22H,3-6,15-16,23-24H2,1-2H3;1H/q+1;/p-1
Melting Point
223-228 °C
Purity
98%
Appearance
Solid
Complexity
968
Covalently-Bonded Unit Count
2
Exact Mass
747.194g/mol
H-Bond Acceptor
7
Heavy Atom Count
50
Isomeric SMILES
CCCC[N+]1(CC2=C(C3=CC=CC=C3C=C2C4=CC(=C(C(=C4)F)F)F)C5=C(C1)C(=CC6=CC=CC=C65)C7=CC(=C(C(=C7)F)F)F)CCCC.[Br-]
Monoisotopic Mass
747.194g/mol
Rotatable Bond Count
8
Topological Polar Surface Area
0A^2
