ChemDB: Chemical Search
Download
Chemical ID: 5927987
Chemical ID:
5927987
Name [?]:
5-benzyloxy-N-tert-butyl-8-(4-tert-butylphenyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine
SMILES [?]:
CC(C)(C)c1ccc(cc1)c2c(n3cccc(c3n2)OCc4ccccc4)NC(C)(C)C
InChi [?]:
InChI=1/C28H33N3O/c1-27(2,3)22-16-14-21(15-17-22)24-26(30-28(4,5)6)31-18-10-13-23(25(31)29-24)32-19-20-11-8-7-9-12-20/h7-18,30H,19H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,3,4,30,31,32,25,24,26,15,23,27,16,7,9,6,10,14,21,22,8,5,17,11,18,12,2,29,19,28,13,20/E:(1,2,3)(4,5,6)(8,9)(11,12)(14,15)(16,17)/rA:32nCCCCCCCCCCCCNCCCCCNOCCCCCCCNCCCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s12;s13;d14;s15;d16;s13s17;s11d18;s17;s20;s21;s22;d23;s24;d25;d22s26;s12;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H33N3O |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.2157 |
Area: | 667.235 |
Solvation: | -3.46519 |
Coulombic: | -36.2076 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 427.581 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 8.15 |
LogP (Chemaxon): | 6.93 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|