Molecule ID: 135563652

IUPAC Name: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 11-[2,2-difluoro-12-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]undecanoate

Description: The molecule is a BODIPY dye in which the 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene skeleton is substituted at position 5 by a p-methoxyphenyl group and at position 3 by an 11-[(3beta)-cholest-5-en-3-yloxy]-11-oxoundecyl group. An orange-red BODIPY dye. It is an organic molecular entity, a cholesteryl ester and a BODIPY dye.

SMILES: C[O+]=C1C=CC(=c2ccc3n2[B-](F)(F)n2c(ccc2CCCCCCCCCCC(=O)O[C@H]2CC[C@@]4(C)C(=CC[C@H]5[C@@H]6CC[C@H]([C@H](C)CCCC(C)C)[C@@]6(C)CC[C@@H]54)C2)C=3)C=C1

SELFIES: [C][O+1][=C][C][=C][C][=Branch2][#Branch1][#C][=C][C][=C][C][N][Ring1][Branch1][B-1][Branch1][C][F][Branch1][C][F][N][C][=Branch2][=Branch1][Branch2][=C][C][=C][Ring1][Branch1][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@@][Branch1][C][C][C][=Branch2][Ring2][Branch1][=C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O][C][=Ring2][Branch1][Ring1][C][=C][Ring2][Branch1][N]

InChI: InChI=1S/C54H77BF2N2O3/c1-38(2)16-15-17-39(3)48-29-30-49-47-28-22-41-36-46(32-34-53(41,4)50(47)33-35-54(48,49)5)62-52(60)19-14-12-10-8-7-9-11-13-18-42-23-24-43-37-44-25-31-51(59(44)55(56,57)58(42)43)40-20-26-45(61-6)27-21-40/h20-27,31,37-39,46-50H,7-19,28-30,32-36H2,1-6H3/t39-,46+,47+,48-,49+,50+,53+,54-/m1/s1

Molecular Properties:
- Polar Surface Area: 43.5 Ų
- LogP: nan