ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4995228

c1ccc(cc1)C(CC(=O)CC(c2ccccc2)Nc3ccccc3)Nc4ccccc4

Chemical ID:

4995228

Name [?]:

1,5-dianilino-1,5-diphenyl-pentan-3-one

SMILES [?]:

c1ccc(cc1)C(CC(=O)CC(c2ccccc2)Nc3ccccc3)Nc4ccccc4

InChi [?]:

InChI=1/C29H28N2O/c32-27(21-28(23-13-5-1-6-14-23)30-25-17-9-3-10-18-25)22-29(24-15-7-2-8-16-24)31-26-19-11-4-12-20-26/h1-20,28-31H,21-22H2

InChi Info:

AuxInfo=1/0/N:1,16,30,23,2,6,15,17,29,31,22,24,3,5,14,18,28,32,21,25,8,11,4,13,27,20,9,7,12,26,19,10/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)(28,29)(30,31)/rA:32cCCCCCCCCCOCCCCCCCCNCCCCCCNCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s12;s19;s20;d21;s22;d23;d20s24;s7;s26;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₂₈N₂O
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	2

ZAP Information [?]

Total:	12.8359
Area:	683.577
Solvation:	-4.25355
Coulombic:	-34.373

Bond Count [?]

All:	35
Single:	22
Double:	13
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	420.546
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	7.03
LogP (Chemaxon):	7.1

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