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Chemical ID: 6745353

c1ccc(cc1)C(c2ccccc2)[NH+]3CCN(CC3)c4c5cnn(c5ncn4)c6ccccc6

Chemical ID:

6745353

Name [?]:

2-(4-benzhydryl-2,3,5,6-tetrahydropyrazin-1-yl)-7-phenyl-3,5,7,8-tetrazabicyclo[4.3.0]nona-2,4,8,10-tetraene

SMILES [?]:

c1ccc(cc1)C(c2ccccc2)[NH+]3CCN(CC3)c4c5cnn(c5ncn4)c6ccccc6

InChi [?]:

InChI=1/C28H26N6/c1-4-10-22(11-5-1)26(23-12-6-2-7-13-23)32-16-18-33(19-17-32)27-25-20-31-34(28(25)30-21-29-27)24-14-8-3-9-15-24/h1-15,20-21,26H,16-19H2/p+1

InChi Info:

AuxInfo=1/1/N:1,11,32,2,6,10,12,31,33,3,5,9,13,30,34,15,19,16,18,22,27,4,8,29,21,7,20,25,28,26,23,14,17,24/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)(22,23)/rA:34nCCCCCCCCCCCCCN+CCNCCCCCNNCNCNCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;d8s12;s7;s14;s15;s16;s17;s14s18;s17;s20;s21;d22;s23;d21s24;s25;d26;d20s27;s24;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₇N₆₊
All Atoms:	61
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	-13.7925
Area:	674.749
Solvation:	-30.6613
Coulombic:	3.28569

Bond Count [?]

All:	39
Single:	26
Double:	13
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	447.554
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.82
LogP (Chemaxon):	6.08

Name Annotations

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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