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Chemical ID: 4617521

Chemical ID:

4617521

Name [?]:

5-methyl-3,5-diphenyl-2,6-diazabicyclo[5.4.0]undeca-2,8,10,12-tetraene

SMILES [?]:

CC1(CC(=Nc2ccccc2N1)c3ccccc3)c4ccccc4

InChi [?]:

InChI=1/C22H20N2/c1-22(18-12-6-3-7-13-18)16-21(17-10-4-2-5-11-17)23-19-14-8-9-15-20(19)24-22/h2-15,24H,16H2,1H3

InChi Info:

AuxInfo=1/0/N:1,16,22,15,17,21,23,8,9,14,18,20,24,7,10,3,13,19,6,11,4,2,5,12/E:(4,5)(6,7)(10,11)(12,13)/rA:24cCCCCNCCCCCCNCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;s6;d7;s8;d9;d6s10;s2s11;s4;s13;d14;s15;d16;d13s17;s2;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₀N₂
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	1

ZAP Information [?]

Total:	10.9388
Area:	506.441
Solvation:	-1.72219
Coulombic:	-21.6757

Bond Count [?]

All:	27
Single:	17
Double:	10
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	312.408
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	4.71
LogP (Chemaxon):	5.27

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