[2-(9H-fluoren-2-yl)-2-oxoethyl] 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoate

C36H26N2O3S — CID 19059660

IUPAC[2-(9H-fluoren-2-yl)-2-oxoethyl] 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoate
SMILESN#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCCC(=O)OCC(=O)c1ccc2c(c1)Cc1ccccc1-2
InChIInChI=1S/C36H26N2O3S/c37-22-32-31(24-9-3-1-4-10-24)21-33(25-11-5-2-6-12-25)38-36(32)42-18-17-35(40)41-23-34(39)27-15-16-30-28(20-27)19-26-13-7-8-14-29(26)30/h1-16,20-21H,17-19,23H2
InChIKeyBOFUZNRLAZJUQW-UHFFFAOYSA-N
MW566.68 g/mol
LogP7.77
Rot. Bonds9

About [2-(9H-fluoren-2-yl)-2-oxoethyl] 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoate

[2-(9H-fluoren-2-yl)-2-oxoethyl] 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoate (PubChem CID 19059660) has the molecular formula C36H26N2O3S and a molecular weight of 566.68 g/mol. Its IUPAC name is [2-(9H-fluoren-2-yl)-2-oxoethyl] 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoate.

Molecular Properties

Compound Name[2-(9H-fluoren-2-yl)-2-oxoethyl] 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoate
PubChem CID19059660
Molecular FormulaC36H26N2O3S
Molecular Weight566.68 g/mol
Exact Mass566.17
IUPAC Name[2-(9H-fluoren-2-yl)-2-oxoethyl] 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoate
SMILESN#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCCC(=O)OCC(=O)c1ccc2c(c1)Cc1ccccc1-2
InChIInChI=1S/C36H26N2O3S/c37-22-32-31(24-9-3-1-4-10-24)21-33(25-11-5-2-6-12-25)38-36(32)42-18-17-35(40)41-23-34(39)27-15-16-30-28(20-27)19-26-13-7-8-14-29(26)30/h1-16,20-21H,17-19,23H2
InChIKeyBOFUZNRLAZJUQW-UHFFFAOYSA-N
XLogP7.77
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.68
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(9H-fluoren-2-yl)-2-oxoethyl] 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoate?
The IUPAC name of [2-(9H-fluoren-2-yl)-2-oxoethyl] 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoate (CID 19059660) is [2-(9H-fluoren-2-yl)-2-oxoethyl] 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoate.
What is the SMILES notation for [2-(9H-fluoren-2-yl)-2-oxoethyl] 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoate?
The canonical SMILES for [2-(9H-fluoren-2-yl)-2-oxoethyl] 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoate is N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCCC(=O)OCC(=O)c1ccc2c(c1)Cc1ccccc1-2.
What is the InChIKey of [2-(9H-fluoren-2-yl)-2-oxoethyl] 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoate?
The InChIKey is BOFUZNRLAZJUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26N2O3S/c37-22-32-31(24-9-3-1-4-10-24)21-33(25-11-5-2-6-12-25)38-36(32)42-18-17-35(40)41-23-34(39)27-15-16-30-28(20-27)19-26-13-7-8-14-29(26)30/h1-16,20-21H,17-19,23H2.
What are the key properties of [2-(9H-fluoren-2-yl)-2-oxoethyl] 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoate?
[2-(9H-fluoren-2-yl)-2-oxoethyl] 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoate has a molecular weight of 566.68 g/mol, XLogP of 7.77, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(9H-fluoren-2-yl)-2-oxoethyl] 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoate is sourced from PubChem (CID 19059660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).