Molecule ID: 135885227

IUPAC Name: 5-[[4-(chloromethyl)benzoyl]amino]-2-(6,7,7,9,17,19,19,20-octamethyl-2-oxonia-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3,5(10),8,11,13,15,17,21-nonaen-13-yl)benzoate

Description: The molecule is the 5-isomer of a fluorescent dye with an emission wavelength of 602 nm, derived from a heteropentacyclic ring system. It has a role as a fluorochrome.

SMILES: CC1=CC(C)(C)N(C)c2cc3[o+]c4cc5c(cc4c(-c4ccc(N=C(O)c6ccc(CCl)cc6)cc4C(=O)[O-])c3cc21)C(C)=CC(C)(C)N5C

SELFIES: [C][C][=C][C][Branch1][C][C][Branch1][C][C][N][Branch1][C][C][C][=C][C][=O+1][C][=C][C][=C][Branch2][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][Branch2][Ring2][C][C][=C][C][=C][Branch2][Ring1][C][N][=C][Branch1][C][O][C][=C][C][=C][Branch1][Ring1][C][Cl][C][=C][Ring1][Branch2][C][=C][Ring1][P][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][=C][C][=C][Ring2][Ring2][C][Ring2][Ring2][=Branch2][C][Branch1][C][C][=C][C][Branch1][C][C][Branch1][C][C][N][Ring2][Ring2][Ring1][C]

InChI: InChI=1S/C42H40ClN3O4/c1-23-20-41(3,4)45(7)34-18-36-32(16-29(23)34)38(33-17-30-24(2)21-42(5,6)46(8)35(30)19-37(33)50-36)28-14-13-27(15-31(28)40(48)49)44-39(47)26-11-9-25(22-43)10-12-26/h9-21H,22H2,1-8H3,(H-,44,47,48,49)

Molecular Properties:
- Polar Surface Area: 76.7 Ų
- LogP: nan