Chemical ID: 6117944

CC(C)c1ccc(cc1)c2c(n3ccccc3n2)NC45CC6CC(C4)CC(C6)C5
Chemical ID:
6117944
Name [?]:
N-(1-adamantyl)-8-(4-isopropylphenyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine
SMILES [?]:
CC(C)c1ccc(cc1)c2c(n3ccccc3n2)NC45CC6CC(C4)CC(C6)C5
InChi [?]:
InChI=1/C26H31N3/c1-17(2)21-6-8-22(9-7-21)24-25(29-10-4-3-5-23(29)27-24)28-26-14-18-11-19(15-26)13-20(12-18)16-26/h3-10,17-20,28H,11-16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,15,14,16,5,9,6,8,13,23,26,28,25,21,29,2,24,22,27,4,7,17,10,11,20,18,19,12/E:(1,2)(6,7)(8,9)(11,12,13)(14,15,16)(18,19,20)/rA:29nCCCCCCCCCCCNCCCCCNNCCCCCCCCCC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;d10;s11;s12;d13;s14;d15;s12s16;s10d17;s11;s19;s20;s21;s22;s23;s20s24;s24;s26;s22s27;s20s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H31N3
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:12.3939
Area:553.303
Solvation:-1.43863
Coulombic:-27.5278
Bond Count [?]
All:34
Single:27
Double:7
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:385.545
H-Bond Donors:1
H-Bond Acceptors:1
XLogP:7.36
LogP (Chemaxon):5.85

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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