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Chemical ID: 5930181
Chemical ID:
5930181
Name [?]:
[4-(9-cyclohexylamino-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)phenyl] 4-phenylbenzoate
SMILES [?]:
c1ccc(cc1)c2ccc(cc2)C(=O)Oc3ccc(cc3)c4c(n5ccccc5n4)NC6CCCCC6
InChi [?]:
InChI=1/C32H29N3O2/c36-32(26-16-14-24(15-17-26)23-9-3-1-4-10-23)37-28-20-18-25(19-21-28)30-31(33-27-11-5-2-6-12-27)35-22-8-7-13-29(35)34-30/h1,3-4,7-10,13-22,27,33H,2,5-6,11-12H2
InChi Info:
AuxInfo=1/0/N:1,35,2,6,34,36,27,26,3,5,33,37,28,8,12,9,11,18,20,17,21,25,4,7,19,10,32,16,29,22,23,13,31,30,24,14,15/E:(3,4)(5,6)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)/rA:37nCCCCCCCCCCCCCOOCCCCCCCCNCCCCCNNCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;d7s11;s10;d13;s13;s15;s16;d17;s18;d19;d16s20;s19;d22;s23;s24;d25;s26;d27;s24s28;s22d29;s23;s31;s32;s33;s34;s35;s32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C32H29N3O2 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.7705 |
Area: | 741.516 |
Solvation: | -2.76736 |
Coulombic: | -48.3628 |
Bond Count [?]
All: | 42 |
Single: | 28 |
Double: | 14 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 487.592 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 8.35 |
LogP (Chemaxon): | 7.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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