6-[4-[(E)-2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]phenyl]-5,7-diethyl-2-propyl-1,2,3,4-tetrahydronaphthalene

C32H33F2NS — CID 169279858

IUPAC6-[4-[(E)-2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]phenyl]-5,7-diethyl-2-propyl-1,2,3,4-tetrahydronaphthalene
SMILESCCCC1CCc2c(cc(CC)c(-c3ccc(/C=C/c4cc(F)c(N=C=S)c(F)c4)cc3)c2CC)C1
InChIInChI=1S/C32H33F2NS/c1-4-7-22-12-15-28-26(16-22)19-24(5-2)31(27(28)6-3)25-13-10-21(11-14-25)8-9-23-17-29(33)32(35-20-36)30(34)18-23/h8-11,13-14,17-19,22H,4-7,12,15-16H2,1-3H3/b9-8+
InChIKeyUPUUMVRQIZICNL-CMDGGOBGSA-N
MW501.69 g/mol
LogP9.57
Rot. Bonds8

About 6-[4-[(E)-2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]phenyl]-5,7-diethyl-2-propyl-1,2,3,4-tetrahydronaphthalene

6-[4-[(E)-2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]phenyl]-5,7-diethyl-2-propyl-1,2,3,4-tetrahydronaphthalene (PubChem CID 169279858) has the molecular formula C32H33F2NS and a molecular weight of 501.69 g/mol. Its IUPAC name is 6-[4-[(E)-2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]phenyl]-5,7-diethyl-2-propyl-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name6-[4-[(E)-2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]phenyl]-5,7-diethyl-2-propyl-1,2,3,4-tetrahydronaphthalene
PubChem CID169279858
Molecular FormulaC32H33F2NS
Molecular Weight501.69 g/mol
Exact Mass501.23
IUPAC Name6-[4-[(E)-2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]phenyl]-5,7-diethyl-2-propyl-1,2,3,4-tetrahydronaphthalene
SMILESCCCC1CCc2c(cc(CC)c(-c3ccc(/C=C/c4cc(F)c(N=C=S)c(F)c4)cc3)c2CC)C1
InChIInChI=1S/C32H33F2NS/c1-4-7-22-12-15-28-26(16-22)19-24(5-2)31(27(28)6-3)25-13-10-21(11-14-25)8-9-23-17-29(33)32(35-20-36)30(34)18-23/h8-11,13-14,17-19,22H,4-7,12,15-16H2,1-3H3/b9-8+
InChIKeyUPUUMVRQIZICNL-CMDGGOBGSA-N
XLogP9.57
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.69
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-[2-[4-[(E)-2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]-3,5-difluorophenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 169279769
5,7-difluoro-6-[2-[4-[(E)-2-(4-isothiocyanatophenyl)ethenyl]phenyl]ethynyl]-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 169279831
2-butyl-6-[2-[4-[4-[(E)-2-(2-ethyl-4-isothiocyanatophenyl)ethenyl]phenyl]phenyl]ethynyl]-5,7-difluoro-1,2,3,4-tetrahydronaphthalene
CID 169279765
6-[2-[2-ethyl-4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]phenyl]ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 169279798
5,7-difluoro-2-propyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139852312
5-[3-ethyl-4-[2-(4-propylcyclohexyl)ethynyl]phenyl]-1,3-difluoro-2-isothiocyanatobenzene
CID 171752412
5,7-difluoro-6-[4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-3-methylphenyl]-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 169279822
6-[2-[4-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethynyl]-3-methylphenyl]ethynyl]-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 169279781
2-butyl-6-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)-3-methylphenyl]ethynyl]-5,7-difluoro-1,2,3,4-tetrahydronaphthalene
CID 170444195
6-[2-[4-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 162705146
4-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]benzonitrile
CID 73448226
1,2,4,5-tetrafluoro-3-isothiocyanato-6-[4-(4-propylcyclohexyl)phenyl]benzene
CID 156643590

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(E)-2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]phenyl]-5,7-diethyl-2-propyl-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 6-[4-[(E)-2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]phenyl]-5,7-diethyl-2-propyl-1,2,3,4-tetrahydronaphthalene (CID 169279858) is 6-[4-[(E)-2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]phenyl]-5,7-diethyl-2-propyl-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 6-[4-[(E)-2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]phenyl]-5,7-diethyl-2-propyl-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 6-[4-[(E)-2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]phenyl]-5,7-diethyl-2-propyl-1,2,3,4-tetrahydronaphthalene is CCCC1CCc2c(cc(CC)c(-c3ccc(/C=C/c4cc(F)c(N=C=S)c(F)c4)cc3)c2CC)C1.
What is the InChIKey of 6-[4-[(E)-2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]phenyl]-5,7-diethyl-2-propyl-1,2,3,4-tetrahydronaphthalene?
The InChIKey is UPUUMVRQIZICNL-CMDGGOBGSA-N. The full InChI is InChI=1S/C32H33F2NS/c1-4-7-22-12-15-28-26(16-22)19-24(5-2)31(27(28)6-3)25-13-10-21(11-14-25)8-9-23-17-29(33)32(35-20-36)30(34)18-23/h8-11,13-14,17-19,22H,4-7,12,15-16H2,1-3H3/b9-8+.
What are the key properties of 6-[4-[(E)-2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]phenyl]-5,7-diethyl-2-propyl-1,2,3,4-tetrahydronaphthalene?
6-[4-[(E)-2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]phenyl]-5,7-diethyl-2-propyl-1,2,3,4-tetrahydronaphthalene has a molecular weight of 501.69 g/mol, XLogP of 9.57, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(E)-2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]phenyl]-5,7-diethyl-2-propyl-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 169279858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).