L-Valinol-Perylene-Diimide-Malonate Macrocycle | SBID = 2746 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 11
PubChem TPSA/Å2:
Ertl TPSA/Å2: 254.72
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3): 13.43
Charge: 0.0
Number of H-Bond Donors: 0.0
Number of H-Bond Acceptors: 0.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C74H60N4O16
M / g/mol: 1261.2854
Complexity:
Number of Conformers:

Identifiers

  • Tags:
  • Name: L-Valinol-Perylene-Diimide-Malonate Macrocycle
  • Preferred Abbreviation:
  • IUPAC Name:
  • CAS:
  • CID: -1223
  • InChiKey: ZBFSVZJQOBHCQQ-UHFFFAOYSA-N
  • InChi: InChI=1S/C74H60N4O16/c1-31(2)51-27-91-55(79)25-56(80)92-28-52(32(3)4)76-69(85)47-21-13-39-41-15-23-49-66-50(24-16-42(62(41)66)40-14-22-48(70(76)86)65(47)61(39)40)74(90)78(73(49)89)54(34(7)8)30-94-58(82)26-57(81)93-29-53(33(5)6)77-71(87)45-19-11-37-35-9-17-43-63-44(68(84)75(51)67(43)83)18-10-36(59(35)63)38-12-20-46(72(77)88)64(45)60(37)38/h9-24,31-34,51-54H,25-30H2,1-8H3
  • CanoSmiles: O=C1OC[C@H](C(C)C)N2C(=O)c3ccc4c5c3c(C2=O)ccc5c2c3c4ccc4c3c(cc2)C(=O)N(C4=O)[C@H](COC(=O)CC(=O)OC[C@@H](N2C(=O)c3ccc4c5ccc6C(=O)N([C@H](COC(=O)C1)C(C)C)C(=O)c1c6c5c(cc1)c1c4c3c(cc1)C2=O)C(C)C)C(C)C
  • IsoSmiles: O=C(C(C=C1)=C2C3=C1C4=CC=C(C(N([C@@H](C(C)C)COC(C5)=O)C6=O)=O)C7=C6C=CC(C3=CC=C28)=C74)N([C@@H](C(C)C)COC(CC(OC[C@@H](N(C9=O)C(C%10=CC=C(C%11=C%12C=CC9=C%11%10)C%13=C(C%12=CC=C%14C(N([C@@H](C(C)C)COC5=O)C%15=O)=O)C%14=C%15C=C%13)=O)C(C)C)=O)=O)C8=O