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Chemical ID: 4268778

c1ccc(cc1)C#Cc2ccc(cc2)c3c(nc([nH]3)c4ccc(cc4)[N+](=O)[O-])c5ccc(cc5)C#Cc6ccccc6

Chemical ID:

4268778

Name [?]:

2-(4-nitrophenyl)-4,5-bis[4-(2-phenylethynyl)phenyl]-1H-imidazole

SMILES [?]:

c1ccc(cc1)C#Cc2ccc(cc2)c3c(nc([nH]3)c4ccc(cc4)[N+](=O)[O-])c5ccc(cc5)C#Cc6ccccc6

InChi [?]:

InChI=1/C37H23N3O2/c41-40(42)34-25-23-33(24-26-34)37-38-35(31-19-15-29(16-20-31)13-11-27-7-3-1-4-8-27)36(39-37)32-21-17-30(18-22-32)14-12-28-9-5-2-6-10-28/h1-10,15-26H,(H,38,39)

InChi Info:

AuxInfo=1/1/N:1,40,2,6,39,41,3,5,38,42,7,36,8,35,10,14,31,33,11,13,30,34,21,25,22,24,4,37,9,32,12,29,20,23,15,16,18,19,17,26,27,28/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16,17,18)(19,20,21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(35,36)(38,39)(41,42)/CRV:40.5/rA:42nCCCCCCCCCCCCCCCCNCNCCCCCCN+OO-CCCCCCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;t7;s8;s9;d10;s11;d12;d9s13;s12;d15;s16;d17;s15s18;s18;s20;d21;s22;d23;d20s24;s23;d26;s26;s16;s29;d30;s31;d32;d29s33;s32;t35;s36;s37;d38;s39;d40;d37s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₇H₂₃N₃O₂
All Atoms:	42
Heavy Atoms:	42
Chiral Atoms:	0

ZAP Information [?]

Total:	13.8079
Area:	881.003
Solvation:	-8.21715
Coulombic:	-36.1447

Bond Count [?]

All:	47
Single:	27
Double:	18
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	541.598
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	11.1
LogP (Chemaxon):	9.99

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