1,1',1''-((2,4,6-triethylbenzene-1,3,5-triyl)tris(methylene))tris(3-(4-(dimethylamino)naphthalen-1-yl)thiourea) | SBID = 2396 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 3
PubChem TPSA/Å2:
Ertl TPSA/Å2: 81.9
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3): 11.73
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: C54H63N9S3
M / g/mol: 934.333320000001
Complexity:
Number of Conformers:

Identifiers

  • Tags: dye
  • Name: 1,1',1''-((2,4,6-triethylbenzene-1,3,5-triyl)tris(methylene))tris(3-(4-(dimethylamino)naphthalen-1-yl)thiourea)
  • Preferred Abbreviation: 1,1',1''-((2,4,6-triethylbenzene-1,3,5-triyl)tris(methylene))tris(3-(4-(dimethylamino)naphthalen-1-yl)thiourea)
  • IUPAC Name:
  • CAS:
  • CID: -999
  • InChiKey: DQHNKEKXLHNZJF-UHFFFAOYSA-N
  • InChi: InChI=1S/C54H63N9S3/c1-10-34-43(31-55-52(64)58-46-25-28-49(61(4)5)40-22-16-13-19-37(40)46)35(11-2)45(33-57-54(66)60-48-27-30-51(63(8)9)42-24-18-15-21-39(42)48)36(12-3)44(34)32-56-53(65)59-47-26-29-50(62(6)7)41-23-17-14-20-38(41)47/h13-30H,10-12,31-33H2,1-9H3,(H2,55,58,64)(H2,56,59,65)(H2,57,60,66)
  • CanoSmiles: CCc1c(CNC(=S)Nc2ccc(c3c2cccc3)N(C)C)c(CC)c(c(c1CNC(=S)Nc1ccc(c2c1cccc2)N(C)C)CC)CNC(=S)Nc1ccc(c2c1cccc2)N(C)C
  • IsoSmiles: CCC1=C(CNC(NC2=CC=C(N(C)C)C3=C2C=CC=C3)=S)C(CC)=C(CNC(NC4=C(C=CC=C5)C5=C(N(C)C)C=C4)=S)C(CC)=C1CNC(NC6=CC=C(N(C)C)C7=C6C=CC=C7)=S