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Home > Pyridines > 861209-28-1
861209-28-1 | 3-{[(4-tert-butylphenyl)methyl]sulfanyl}-1-phenyl-5H,6H,7H-cyclopenta[c]pyridine-4-carbonitrile
CAS No: 861209-28-1 Catalog No: AG00IP5D MDL No:MFCD03305560
Product Description
Catalog Number:
AG00IP5D
Chemical Name:
3-{[(4-tert-butylphenyl)methyl]sulfanyl}-1-phenyl-5H,6H,7H-cyclopenta[c]pyridine-4-carbonitrile
CAS Number:
861209-28-1
Molecular Formula:
C26H26N2S
Molecular Weight:
398.5630
MDL Number:
MFCD03305560
IUPAC Name:
3-[(4-tert-butylphenyl)methylsulfanyl]-1-phenyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
InChI:
InChI=1S/C26H26N2S/c1-26(2,3)20-14-12-18(13-15-20)17-29-25-23(16-27)21-10-7-11-22(21)24(28-25)19-8-5-4-6-9-19/h4-6,8-9,12-15H,7,10-11,17H2,1-3H3
InChI Key:
ZSLKCGMYUKKNDN-UHFFFAOYSA-N
SMILES:
N#Cc1c(SCc2ccc(cc2)C(C)(C)C)nc(c2c1CCC2)c1ccccc1
Properties
Complexity:
573
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
398.182g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
398.568g/mol
Monoisotopic Mass:
398.182g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
62A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.1
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