1,1'-(((anthracen-9-ylmethyl)azanediyl)bis(ethane-2,1-diyl))bis(3-((3s,5s,7s)-adamantan-1-yl)urea) | SBID = 532 | 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: | C41H53N5O2 | ||
| M / g/mol: | 647.91 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags: aromatic, typical host
- Name: 1,1'-(((anthracen-9-ylmethyl)azanediyl)bis(ethane-2,1-diyl))bis(3-((3s,5s,7s)-adamantan-1-yl)urea)
- Preferred Abbreviation: Adamantylurea-functionalized dendrimer 2
- IUPAC Name: 1,1'-(((anthracen-9-ylmethyl)azanediyl)bis(ethane-2,1-diyl))bis(3-((3s,5s,7s)-adamantan-1-yl)urea)
- CAS:
- CID: -112
- InChiKey: FYRGHTJFIUWJLG-GDULWNSISA-N
- InChi: InChI=1S/C41H53N5O2/c47-38(44-40-20-27-13-28(21-40)15-29(14-27)22-40)42-9-11-46(26-37-35-7-3-1-5-33(35)19-34-6-2-4-8-36(34)37)12-10-43-39(48)45-41-23-30-16-31(24-41)18-32(17-30)25-41/h1-8,19,27-32H,9-18,20-26H2,(H2,42,44,47)(H2,43,45,48)/t27-,28+,29-,30-,31+,32-,40?,41?
- CanoSmiles: [H]N(CCN(CC1=C(C=CC=C2)C2=CC3=C1C=CC=C3)CCN([H])C(N([H])C4(C[C@@H]5C6)C[C@H](C5)C[C@H]6C4)=O)C(N([H])C7(C[C@@H]8C9)C[C@H](C8)C[C@H]9C7)=O
- IsoSmiles: HN(CCN(CC[39]()=C(C=CC=C[52])C@52=CC[43]=C@39C=CC=C@43)CCN(H)C(N(H)C[20](CC[30:S=N]HC[29])CC[S=I]H(C@30)CC[S=I]H@29C@20)=O)C(N(H)C[5](CC[15:S=N]HC[14])CC[S=I]H(C@15)CC[S=I]H@14C@6)=O
