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Chemical ID: 5230415

Chemical ID:

5230415

Name [?]:

N,3-dimethyl-N-phenyl-1,4,5,7,9-pentazabicyclo[4.3.0]nona-2,4,6,8-tetraen-2-amine

SMILES [?]:

Cc1c(n2c(ncn2)nn1)N(C)c3ccccc3

InChi [?]:

InChI=1/C12H12N6/c1-9-11(17(2)10-6-4-3-5-7-10)18-12(16-15-9)13-8-14-18/h3-8H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,12,16,15,17,14,18,7,2,13,3,5,6,8,10,9,11,4/E:(4,5)(6,7)/rA:18nCCCNCNCNNNNCCCCCCC/rB:s1;d2;s3;s4;d5;s6;s4d7;s5;s2d9;s3;s11;s11;s13;d14;s15;d16;d13s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₂N₆
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	8.08849
Area:	405.221
Solvation:	-2.04204
Coulombic:	-24.0751

Bond Count [?]

All:	20
Single:	13
Double:	7
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	240.264
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	3.04
LogP (Chemaxon):	0.81

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value