ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4298406

CSc1ccc(cc1)c2[nH]c(c(n2)c3ccccc3)c4ccc(cc4)c5ccccc5

Chemical ID:

4298406

Name [?]:

2-(4-methylsulfanylphenyl)-4-phenyl-5-(4-phenylphenyl)-1H-imidazole

SMILES [?]:

CSc1ccc(cc1)c2[nH]c(c(n2)c3ccccc3)c4ccc(cc4)c5ccccc5

InChi [?]:

InChI=1/C28H22N2S/c1-31-25-18-16-24(17-19-25)28-29-26(22-10-6-3-7-11-22)27(30-28)23-14-12-21(13-15-23)20-8-4-2-5-9-20/h2-19H,1H3,(H,29,30)

InChi Info:

AuxInfo=1/1/N:1,29,17,28,30,16,18,27,31,15,19,22,24,21,25,5,7,4,8,26,23,14,20,6,3,12,11,9,13,10,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/rA:31nCSCCCCCCCNCCNCCCCCCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;d9s12;s12;s14;d15;s16;d17;d14s18;s11;s20;d21;s22;d23;d20s24;s23;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₂N₂S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	14.4767
Area:	665.686
Solvation:	-2.16544
Coulombic:	-24.2686

Bond Count [?]

All:	35
Single:	21
Double:	14
Rotors:	5
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	418.554
H-Bond Donors:	0
H-Bond Acceptors:	0
XLogP:	8.81
LogP (Chemaxon):	7.92

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value