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S 9947

CAT: 0926-HNA37843-02Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0926-HNA37843-02Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
332378-43-5
MDL Number
MFCD06407760
Smiles
C1=CC=C (C=C1) COC (=O) NCC2=CC=CC=C2C3=CC=CC=C3C (=O) NCCC4=CC=CC=N4
Molecular Formula
C29H27N3O3
Molecular Weight
465.5 g/mol
Controlled
No

Chemical Information

S9947

S9947 is a member of biphenyls.

CAS Number332378-43-5
PubChem CID656730
IUPAC Namebenzyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate
Molecular FormulaC29H27N3O3
Molecular Weight465.5
XLogP4.8
Topological Polar Surface Area80.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count10
Heavy Atom Count35
Formal Charge0
Complexity651
SMILES
C1=CC=C(C=C1)COC(=O)NCC2=CC=CC=C2C3=CC=CC=C3C(=O)NCCC4=CC=CC=N4
InChI
InChI=1S/C29H27N3O3/c33-28(31-19-17-24-13-8-9-18-30-24)27-16-7-6-15-26(27)25-14-5-4-12-23(25)20-32-29(34)35-21-22-10-2-1-3-11-22/h1-16,18H,17,19-21H2,(H,31,33)(H,32,34)
InChIKey
FLOLVFLAXFXKBU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of S9947
CAS: 332378-43-5
CID: 656730
Formula: C29H27N3O3
MW: 465.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight465.5
XLogP34.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count10
Exact Mass465.20524173
Monoisotopic Mass465.20524173
Topological Polar Surface Area80.3 Ų
Heavy Atom Count35
Formal Charge0
Complexity651
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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