1,3-difluoro-5-[4-[4-(4-hexylphenyl)-2-methylphenyl]phenyl]-2-isothiocyanatobenzene

C32H29F2NS — CID 126611194

IUPAC1,3-difluoro-5-[4-[4-(4-hexylphenyl)-2-methylphenyl]phenyl]-2-isothiocyanatobenzene
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(-c4cc(F)c(N=C=S)c(F)c4)cc3)c(C)c2)cc1
InChIInChI=1S/C32H29F2NS/c1-3-4-5-6-7-23-8-10-24(11-9-23)27-16-17-29(22(2)18-27)26-14-12-25(13-15-26)28-19-30(33)32(35-21-36)31(34)20-28/h8-20H,3-7H2,1-2H3
InChIKeyJHHRYRZJOVWANJ-UHFFFAOYSA-N
MW497.65 g/mol
LogP10.13
Rot. Bonds9

About 1,3-difluoro-5-[4-[4-(4-hexylphenyl)-2-methylphenyl]phenyl]-2-isothiocyanatobenzene

1,3-difluoro-5-[4-[4-(4-hexylphenyl)-2-methylphenyl]phenyl]-2-isothiocyanatobenzene (PubChem CID 126611194) has the molecular formula C32H29F2NS and a molecular weight of 497.65 g/mol. Its IUPAC name is 1,3-difluoro-5-[4-[4-(4-hexylphenyl)-2-methylphenyl]phenyl]-2-isothiocyanatobenzene.

Molecular Properties

Compound Name1,3-difluoro-5-[4-[4-(4-hexylphenyl)-2-methylphenyl]phenyl]-2-isothiocyanatobenzene
PubChem CID126611194
Molecular FormulaC32H29F2NS
Molecular Weight497.65 g/mol
Exact Mass497.20
IUPAC Name1,3-difluoro-5-[4-[4-(4-hexylphenyl)-2-methylphenyl]phenyl]-2-isothiocyanatobenzene
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(-c4cc(F)c(N=C=S)c(F)c4)cc3)c(C)c2)cc1
InChIInChI=1S/C32H29F2NS/c1-3-4-5-6-7-23-8-10-24(11-9-23)27-16-17-29(22(2)18-27)26-14-12-25(13-15-26)28-19-30(33)32(35-21-36)31(34)20-28/h8-20H,3-7H2,1-2H3
InChIKeyJHHRYRZJOVWANJ-UHFFFAOYSA-N
XLogP10.13
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.65
LogP ≤ 510.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-1-isothiocyanato-4-[4-(4-pentylphenyl)phenyl]benzene
CID 88868580
1-(4-bromophenyl)-2-methyl-4-(4-pentylphenyl)benzene
CID 126599984
4-(4-methoxyphenyl)-2-methyl-1-(4-pentylphenyl)benzene
CID 126599983
4-(4-butylphenyl)-2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)benzene
CID 132552752
5-[4-[7-[4-(3,5-difluoro-4-pentylphenyl)phenyl]heptyl]phenyl]-1,3-difluoro-2-pentylbenzene
CID 121343129
5-butyl-2-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)-3-methylphenyl]ethynyl]-1,3-difluorobenzene
CID 171752246
2-methyl-1-[4-[(2R)-octan-2-yl]oxyphenyl]-4-[4-(4-octylphenyl)phenyl]benzene
CID 132938317
1-fluoro-2-isothiocyanato-3-methyl-5-pentylbenzene
CID 21304347
1,3-difluoro-5-isothiocyanato-2-[4-(4-pentylphenyl)phenyl]benzene
CID 163272910
2-fluoro-4-[3-fluoro-4-(4-pentylphenyl)phenyl]-1-(4-propylphenyl)benzene
CID 59547087
2-fluoro-4-(4-heptylphenyl)-1-pentylbenzene
CID 67842495
4-fluoro-2-isothiocyanato-5-[2-[2-methyl-4-(4-pentylphenyl)phenyl]ethynyl]pyridine
CID 164526564

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[4-[4-(4-hexylphenyl)-2-methylphenyl]phenyl]-2-isothiocyanatobenzene?
The IUPAC name of 1,3-difluoro-5-[4-[4-(4-hexylphenyl)-2-methylphenyl]phenyl]-2-isothiocyanatobenzene (CID 126611194) is 1,3-difluoro-5-[4-[4-(4-hexylphenyl)-2-methylphenyl]phenyl]-2-isothiocyanatobenzene.
What is the SMILES notation for 1,3-difluoro-5-[4-[4-(4-hexylphenyl)-2-methylphenyl]phenyl]-2-isothiocyanatobenzene?
The canonical SMILES for 1,3-difluoro-5-[4-[4-(4-hexylphenyl)-2-methylphenyl]phenyl]-2-isothiocyanatobenzene is CCCCCCc1ccc(-c2ccc(-c3ccc(-c4cc(F)c(N=C=S)c(F)c4)cc3)c(C)c2)cc1.
What is the InChIKey of 1,3-difluoro-5-[4-[4-(4-hexylphenyl)-2-methylphenyl]phenyl]-2-isothiocyanatobenzene?
The InChIKey is JHHRYRZJOVWANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F2NS/c1-3-4-5-6-7-23-8-10-24(11-9-23)27-16-17-29(22(2)18-27)26-14-12-25(13-15-26)28-19-30(33)32(35-21-36)31(34)20-28/h8-20H,3-7H2,1-2H3.
What are the key properties of 1,3-difluoro-5-[4-[4-(4-hexylphenyl)-2-methylphenyl]phenyl]-2-isothiocyanatobenzene?
1,3-difluoro-5-[4-[4-(4-hexylphenyl)-2-methylphenyl]phenyl]-2-isothiocyanatobenzene has a molecular weight of 497.65 g/mol, XLogP of 10.13, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-[4-[4-(4-hexylphenyl)-2-methylphenyl]phenyl]-2-isothiocyanatobenzene is sourced from PubChem (CID 126611194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).