1,1'-(((anthracen-9-ylmethyl)azanediyl)bis(propane-3,1-diyl))bis(3-((3s,5s,7s)-adamantan-1-yl)urea) | SBID = 531 | Compound | Custom Molecule
Structure
Molecular Properties
| Interactions: | 6 | ||
| PubChem TPSA/Å2: | |||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | |||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | |||
| Number of H-Bond Acceptors: | |||
| Number of Stereogenic Bonds (E/Z): | |||
| Number of Stereogenic Atoms (R/S): | |||
| 3D Volume/Å3: | |||
| Sum Formula: | C43H57N5O2 | ||
| M / g/mol: | 675.96 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags: aromatic, typical host
- Name: 1,1'-(((anthracen-9-ylmethyl)azanediyl)bis(propane-3,1-diyl))bis(3-((3s,5s,7s)-adamantan-1-yl)urea)
- Preferred Abbreviation: Adamantylurea-functionalized dendrimer 1
- IUPAC Name: 1,1'-(((anthracen-9-ylmethyl)azanediyl)bis(propane-3,1-diyl))bis(3-((3s,5s,7s)-adamantan-1-yl)urea)
- CAS:
- CID: -111
- InChiKey: FNBPHGYRDUUSST-YZLZGIBOSA-N
- InChi: InChI=1S/C43H57N5O2/c49-40(46-42-22-29-15-30(23-42)17-31(16-29)24-42)44-11-5-13-48(28-39-37-9-3-1-7-35(37)21-36-8-2-4-10-38(36)39)14-6-12-45-41(50)47-43-25-32-18-33(26-43)20-34(19-32)27-43/h1-4,7-10,21,29-34H,5-6,11-20,22-28H2,(H2,44,46,49)(H2,45,47,50)/t29-,30+,31-,32-,33+,34-,42?,43?
- CanoSmiles: [H]N(C(N([H])C1(C[C@@H]2C3)C[C@H](C2)C[C@H]3C1)=O)CCCN(CCCN([H])C(N([H])C4(C[C@@H]5C6)C[C@H](C5)C[C@H]6C4)=O)CC7=C8C(C=CC=C8)=CC9=C7C=CC=C9
- IsoSmiles: HN(C(N(H)C[26](CC[35:S=N]HC[34])CC[S=I]H(C@35)CC[S=I]H@34C@26)=O)CCCN(CCCN(H)C(N(H)C[42](CC[52:S=N]HC[51])CC[S=I]H(C@52)CC[S=I]H@51C@42)=O)CC[3]=C[2]C(C=CC=C@3)=CC[5]=C(@4)C=CC=C@6
