2-butyl-6-[2-[4-[3,5-difluoro-4-(3-fluoro-4-isothiocyanatophenyl)phenyl]-3-fluorophenyl]ethynyl]-5-methyl-1,2,3,4-tetrahydronaphthalene

C36H29F4NS — CID 169279815

IUPAC2-butyl-6-[2-[4-[3,5-difluoro-4-(3-fluoro-4-isothiocyanatophenyl)phenyl]-3-fluorophenyl]ethynyl]-5-methyl-1,2,3,4-tetrahydronaphthalene
SMILESCCCCC1CCc2c(ccc(C#Cc3ccc(-c4cc(F)c(-c5ccc(N=C=S)c(F)c5)c(F)c4)c(F)c3)c2C)C1
InChIInChI=1S/C36H29F4NS/c1-3-4-5-23-7-13-29-22(2)25(10-11-26(29)16-23)9-6-24-8-14-30(31(37)17-24)28-19-33(39)36(34(40)20-28)27-12-15-35(41-21-42)32(38)18-27/h8,10-12,14-15,17-20,23H,3-5,7,13,16H2,1-2H3
InChIKeyYHVDHJQPBLRDDD-UHFFFAOYSA-N
MW583.69 g/mol
LogP10.31
Rot. Bonds6

About 2-butyl-6-[2-[4-[3,5-difluoro-4-(3-fluoro-4-isothiocyanatophenyl)phenyl]-3-fluorophenyl]ethynyl]-5-methyl-1,2,3,4-tetrahydronaphthalene

2-butyl-6-[2-[4-[3,5-difluoro-4-(3-fluoro-4-isothiocyanatophenyl)phenyl]-3-fluorophenyl]ethynyl]-5-methyl-1,2,3,4-tetrahydronaphthalene (PubChem CID 169279815) has the molecular formula C36H29F4NS and a molecular weight of 583.69 g/mol. Its IUPAC name is 2-butyl-6-[2-[4-[3,5-difluoro-4-(3-fluoro-4-isothiocyanatophenyl)phenyl]-3-fluorophenyl]ethynyl]-5-methyl-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name2-butyl-6-[2-[4-[3,5-difluoro-4-(3-fluoro-4-isothiocyanatophenyl)phenyl]-3-fluorophenyl]ethynyl]-5-methyl-1,2,3,4-tetrahydronaphthalene
PubChem CID169279815
Molecular FormulaC36H29F4NS
Molecular Weight583.69 g/mol
Exact Mass583.20
IUPAC Name2-butyl-6-[2-[4-[3,5-difluoro-4-(3-fluoro-4-isothiocyanatophenyl)phenyl]-3-fluorophenyl]ethynyl]-5-methyl-1,2,3,4-tetrahydronaphthalene
SMILESCCCCC1CCc2c(ccc(C#Cc3ccc(-c4cc(F)c(-c5ccc(N=C=S)c(F)c5)c(F)c4)c(F)c3)c2C)C1
InChIInChI=1S/C36H29F4NS/c1-3-4-5-23-7-13-29-22(2)25(10-11-26(29)16-23)9-6-24-8-14-30(31(37)17-24)28-19-33(39)36(34(40)20-28)27-12-15-35(41-21-42)32(38)18-27/h8,10-12,14-15,17-20,23H,3-5,7,13,16H2,1-2H3
InChIKeyYHVDHJQPBLRDDD-UHFFFAOYSA-N
XLogP10.31
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.69
LogP ≤ 510.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 169279806
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
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
2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 171752265
6-[2-[4-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethynyl]-3-methylphenyl]ethynyl]-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 169279781
1-(4-butylphenyl)-2,3-difluoro-4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]benzene
CID 170532827
6-[2-(4-chloro-3-fluorophenyl)ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 58840135
2-butyl-6-(3,4-difluorophenyl)-5-fluoro-1,2,3,4-tetrahydronaphthalene
CID 139852102
2-butyl-6-[2-(2,3-difluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139852285
6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 58840169

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-[2-[4-[3,5-difluoro-4-(3-fluoro-4-isothiocyanatophenyl)phenyl]-3-fluorophenyl]ethynyl]-5-methyl-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 2-butyl-6-[2-[4-[3,5-difluoro-4-(3-fluoro-4-isothiocyanatophenyl)phenyl]-3-fluorophenyl]ethynyl]-5-methyl-1,2,3,4-tetrahydronaphthalene (CID 169279815) is 2-butyl-6-[2-[4-[3,5-difluoro-4-(3-fluoro-4-isothiocyanatophenyl)phenyl]-3-fluorophenyl]ethynyl]-5-methyl-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 2-butyl-6-[2-[4-[3,5-difluoro-4-(3-fluoro-4-isothiocyanatophenyl)phenyl]-3-fluorophenyl]ethynyl]-5-methyl-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 2-butyl-6-[2-[4-[3,5-difluoro-4-(3-fluoro-4-isothiocyanatophenyl)phenyl]-3-fluorophenyl]ethynyl]-5-methyl-1,2,3,4-tetrahydronaphthalene is CCCCC1CCc2c(ccc(C#Cc3ccc(-c4cc(F)c(-c5ccc(N=C=S)c(F)c5)c(F)c4)c(F)c3)c2C)C1.
What is the InChIKey of 2-butyl-6-[2-[4-[3,5-difluoro-4-(3-fluoro-4-isothiocyanatophenyl)phenyl]-3-fluorophenyl]ethynyl]-5-methyl-1,2,3,4-tetrahydronaphthalene?
The InChIKey is YHVDHJQPBLRDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29F4NS/c1-3-4-5-23-7-13-29-22(2)25(10-11-26(29)16-23)9-6-24-8-14-30(31(37)17-24)28-19-33(39)36(34(40)20-28)27-12-15-35(41-21-42)32(38)18-27/h8,10-12,14-15,17-20,23H,3-5,7,13,16H2,1-2H3.
What are the key properties of 2-butyl-6-[2-[4-[3,5-difluoro-4-(3-fluoro-4-isothiocyanatophenyl)phenyl]-3-fluorophenyl]ethynyl]-5-methyl-1,2,3,4-tetrahydronaphthalene?
2-butyl-6-[2-[4-[3,5-difluoro-4-(3-fluoro-4-isothiocyanatophenyl)phenyl]-3-fluorophenyl]ethynyl]-5-methyl-1,2,3,4-tetrahydronaphthalene has a molecular weight of 583.69 g/mol, XLogP of 10.31, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-[2-[4-[3,5-difluoro-4-(3-fluoro-4-isothiocyanatophenyl)phenyl]-3-fluorophenyl]ethynyl]-5-methyl-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 169279815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).