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Chemical ID: 5927987

CC(C)(C)c1ccc(cc1)c2c(n3cccc(c3n2)OCc4ccccc4)NC(C)(C)C

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

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value