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

C30H25F2NS — CID 169279831

IUPAC5,7-difluoro-6-[2-[4-[(E)-2-(4-isothiocyanatophenyl)ethenyl]phenyl]ethynyl]-2-propyl-1,2,3,4-tetrahydronaphthalene
SMILESCCCC1CCc2c(cc(F)c(C#Cc3ccc(/C=C/c4ccc(N=C=S)cc4)cc3)c2F)C1
InChIInChI=1S/C30H25F2NS/c1-2-3-24-13-16-27-25(18-24)19-29(31)28(30(27)32)17-12-22-7-4-21(5-8-22)6-9-23-10-14-26(15-11-23)33-20-34/h4-11,14-15,19,24H,2-3,13,16,18H2,1H3/b9-6+
InChIKeyODYDMQAJTVYBNV-RMKNXTFCSA-N
MW469.60 g/mol
LogP8.17
Rot. Bonds5

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

5,7-difluoro-6-[2-[4-[(E)-2-(4-isothiocyanatophenyl)ethenyl]phenyl]ethynyl]-2-propyl-1,2,3,4-tetrahydronaphthalene (PubChem CID 169279831) has the molecular formula C30H25F2NS and a molecular weight of 469.60 g/mol. Its IUPAC name is 5,7-difluoro-6-[2-[4-[(E)-2-(4-isothiocyanatophenyl)ethenyl]phenyl]ethynyl]-2-propyl-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name5,7-difluoro-6-[2-[4-[(E)-2-(4-isothiocyanatophenyl)ethenyl]phenyl]ethynyl]-2-propyl-1,2,3,4-tetrahydronaphthalene
PubChem CID169279831
Molecular FormulaC30H25F2NS
Molecular Weight469.60 g/mol
Exact Mass469.17
IUPAC Name5,7-difluoro-6-[2-[4-[(E)-2-(4-isothiocyanatophenyl)ethenyl]phenyl]ethynyl]-2-propyl-1,2,3,4-tetrahydronaphthalene
SMILESCCCC1CCc2c(cc(F)c(C#Cc3ccc(/C=C/c4ccc(N=C=S)cc4)cc3)c2F)C1
InChIInChI=1S/C30H25F2NS/c1-2-3-24-13-16-27-25(18-24)19-29(31)28(30(27)32)17-12-22-7-4-21(5-8-22)6-9-23-10-14-26(15-11-23)33-20-34/h4-11,14-15,19,24H,2-3,13,16,18H2,1H3/b9-6+
InChIKeyODYDMQAJTVYBNV-RMKNXTFCSA-N
XLogP8.17
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.60
LogP ≤ 58.17
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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-[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
6-[2-[4-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 162705146
2-butyl-5,7-difluoro-6-[2-[4-[2-(3-fluoro-4-isothiocyanato-2-methylphenyl)ethynyl]phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 169279853
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-ethylphenyl)ethynyl]-3-methylphenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 162705144
2-butyl-6-[2-[4-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]ethynyl]-5,7-difluoro-1,2,3,4-tetrahydronaphthalene
CID 167217742
5,7-difluoro-2-pentyl-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 58839594
[4-[2-[4-[2-(1,3-difluoro-6-pentyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]phenyl]ethynyl]-2,6-difluorophenyl] thiocyanate
CID 174156983
6-[4-[(E)-2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]phenyl]-5,7-diethyl-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 169279858
5,7-difluoro-6-[4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-3-methylphenyl]-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 169279822
6-[2-[2-ethyl-4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]phenyl]ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 169279798

Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-6-[2-[4-[(E)-2-(4-isothiocyanatophenyl)ethenyl]phenyl]ethynyl]-2-propyl-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 5,7-difluoro-6-[2-[4-[(E)-2-(4-isothiocyanatophenyl)ethenyl]phenyl]ethynyl]-2-propyl-1,2,3,4-tetrahydronaphthalene (CID 169279831) is 5,7-difluoro-6-[2-[4-[(E)-2-(4-isothiocyanatophenyl)ethenyl]phenyl]ethynyl]-2-propyl-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 5,7-difluoro-6-[2-[4-[(E)-2-(4-isothiocyanatophenyl)ethenyl]phenyl]ethynyl]-2-propyl-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 5,7-difluoro-6-[2-[4-[(E)-2-(4-isothiocyanatophenyl)ethenyl]phenyl]ethynyl]-2-propyl-1,2,3,4-tetrahydronaphthalene is CCCC1CCc2c(cc(F)c(C#Cc3ccc(/C=C/c4ccc(N=C=S)cc4)cc3)c2F)C1.
What is the InChIKey of 5,7-difluoro-6-[2-[4-[(E)-2-(4-isothiocyanatophenyl)ethenyl]phenyl]ethynyl]-2-propyl-1,2,3,4-tetrahydronaphthalene?
The InChIKey is ODYDMQAJTVYBNV-RMKNXTFCSA-N. The full InChI is InChI=1S/C30H25F2NS/c1-2-3-24-13-16-27-25(18-24)19-29(31)28(30(27)32)17-12-22-7-4-21(5-8-22)6-9-23-10-14-26(15-11-23)33-20-34/h4-11,14-15,19,24H,2-3,13,16,18H2,1H3/b9-6+.
What are the key properties of 5,7-difluoro-6-[2-[4-[(E)-2-(4-isothiocyanatophenyl)ethenyl]phenyl]ethynyl]-2-propyl-1,2,3,4-tetrahydronaphthalene?
5,7-difluoro-6-[2-[4-[(E)-2-(4-isothiocyanatophenyl)ethenyl]phenyl]ethynyl]-2-propyl-1,2,3,4-tetrahydronaphthalene has a molecular weight of 469.60 g/mol, XLogP of 8.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-6-[2-[4-[(E)-2-(4-isothiocyanatophenyl)ethenyl]phenyl]ethynyl]-2-propyl-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 169279831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).