4-[6-hydroxy-1-[10-(4,4,5,5,5-pentafluoropentylsulfanyl)decyl]-1,2,3,4-tetrahydronaphthalen-2-yl]benzonitrile

C32H40F5NOS — CID 88635336

IUPAC4-[6-hydroxy-1-[10-(4,4,5,5,5-pentafluoropentylsulfanyl)decyl]-1,2,3,4-tetrahydronaphthalen-2-yl]benzonitrile
SMILESN#Cc1ccc(C2CCc3cc(O)ccc3C2CCCCCCCCCCSCCCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C32H40F5NOS/c33-31(34,32(35,36)37)19-9-21-40-20-8-6-4-2-1-3-5-7-10-30-28(25-13-11-24(23-38)12-14-25)17-15-26-22-27(39)16-18-29(26)30/h11-14,16,18,22,28,30,39H,1-10,15,17,19-21H2
InChIKeyYJJYDIONHNABES-UHFFFAOYSA-N
MW581.74 g/mol
LogP10.30
Rot. Bonds16

About 4-[6-hydroxy-1-[10-(4,4,5,5,5-pentafluoropentylsulfanyl)decyl]-1,2,3,4-tetrahydronaphthalen-2-yl]benzonitrile

4-[6-hydroxy-1-[10-(4,4,5,5,5-pentafluoropentylsulfanyl)decyl]-1,2,3,4-tetrahydronaphthalen-2-yl]benzonitrile (PubChem CID 88635336) has the molecular formula C32H40F5NOS and a molecular weight of 581.74 g/mol. Its IUPAC name is 4-[6-hydroxy-1-[10-(4,4,5,5,5-pentafluoropentylsulfanyl)decyl]-1,2,3,4-tetrahydronaphthalen-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-hydroxy-1-[10-(4,4,5,5,5-pentafluoropentylsulfanyl)decyl]-1,2,3,4-tetrahydronaphthalen-2-yl]benzonitrile
PubChem CID88635336
Molecular FormulaC32H40F5NOS
Molecular Weight581.74 g/mol
Exact Mass581.28
IUPAC Name4-[6-hydroxy-1-[10-(4,4,5,5,5-pentafluoropentylsulfanyl)decyl]-1,2,3,4-tetrahydronaphthalen-2-yl]benzonitrile
SMILESN#Cc1ccc(C2CCc3cc(O)ccc3C2CCCCCCCCCCSCCCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C32H40F5NOS/c33-31(34,32(35,36)37)19-9-21-40-20-8-6-4-2-1-3-5-7-10-30-28(25-13-11-24(23-38)12-14-25)17-15-26-22-27(39)16-18-29(26)30/h11-14,16,18,22,28,30,39H,1-10,15,17,19-21H2
InChIKeyYJJYDIONHNABES-UHFFFAOYSA-N
XLogP10.30
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.74
LogP ≤ 510.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-hydroxy-1-[10-(4,4,5,5,5-pentafluoropentylsulfanyl)decyl]-1,2,3,4-tetrahydronaphthalen-2-yl]benzonitrile?
The IUPAC name of 4-[6-hydroxy-1-[10-(4,4,5,5,5-pentafluoropentylsulfanyl)decyl]-1,2,3,4-tetrahydronaphthalen-2-yl]benzonitrile (CID 88635336) is 4-[6-hydroxy-1-[10-(4,4,5,5,5-pentafluoropentylsulfanyl)decyl]-1,2,3,4-tetrahydronaphthalen-2-yl]benzonitrile.
What is the SMILES notation for 4-[6-hydroxy-1-[10-(4,4,5,5,5-pentafluoropentylsulfanyl)decyl]-1,2,3,4-tetrahydronaphthalen-2-yl]benzonitrile?
The canonical SMILES for 4-[6-hydroxy-1-[10-(4,4,5,5,5-pentafluoropentylsulfanyl)decyl]-1,2,3,4-tetrahydronaphthalen-2-yl]benzonitrile is N#Cc1ccc(C2CCc3cc(O)ccc3C2CCCCCCCCCCSCCCC(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 4-[6-hydroxy-1-[10-(4,4,5,5,5-pentafluoropentylsulfanyl)decyl]-1,2,3,4-tetrahydronaphthalen-2-yl]benzonitrile?
The InChIKey is YJJYDIONHNABES-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F5NOS/c33-31(34,32(35,36)37)19-9-21-40-20-8-6-4-2-1-3-5-7-10-30-28(25-13-11-24(23-38)12-14-25)17-15-26-22-27(39)16-18-29(26)30/h11-14,16,18,22,28,30,39H,1-10,15,17,19-21H2.
What are the key properties of 4-[6-hydroxy-1-[10-(4,4,5,5,5-pentafluoropentylsulfanyl)decyl]-1,2,3,4-tetrahydronaphthalen-2-yl]benzonitrile?
4-[6-hydroxy-1-[10-(4,4,5,5,5-pentafluoropentylsulfanyl)decyl]-1,2,3,4-tetrahydronaphthalen-2-yl]benzonitrile has a molecular weight of 581.74 g/mol, XLogP of 10.30, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-hydroxy-1-[10-(4,4,5,5,5-pentafluoropentylsulfanyl)decyl]-1,2,3,4-tetrahydronaphthalen-2-yl]benzonitrile is sourced from PubChem (CID 88635336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).