1,3-difluoro-2-isothiocyanato-5-[4-[2-methyl-4-(4-pentylphenyl)phenyl]phenyl]benzene

C31H27F2NS — CID 126611203

IUPAC1,3-difluoro-2-isothiocyanato-5-[4-[2-methyl-4-(4-pentylphenyl)phenyl]phenyl]benzene
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(-c4cc(F)c(N=C=S)c(F)c4)cc3)c(C)c2)cc1
InChIInChI=1S/C31H27F2NS/c1-3-4-5-6-22-7-9-23(10-8-22)26-15-16-28(21(2)17-26)25-13-11-24(12-14-25)27-18-29(32)31(34-20-35)30(33)19-27/h7-19H,3-6H2,1-2H3
InChIKeyQJLFZOVXHVQLQS-UHFFFAOYSA-N
MW483.63 g/mol
LogP9.74
Rot. Bonds8

About 1,3-difluoro-2-isothiocyanato-5-[4-[2-methyl-4-(4-pentylphenyl)phenyl]phenyl]benzene

1,3-difluoro-2-isothiocyanato-5-[4-[2-methyl-4-(4-pentylphenyl)phenyl]phenyl]benzene (PubChem CID 126611203) has the molecular formula C31H27F2NS and a molecular weight of 483.63 g/mol. Its IUPAC name is 1,3-difluoro-2-isothiocyanato-5-[4-[2-methyl-4-(4-pentylphenyl)phenyl]phenyl]benzene.

Molecular Properties

Compound Name1,3-difluoro-2-isothiocyanato-5-[4-[2-methyl-4-(4-pentylphenyl)phenyl]phenyl]benzene
PubChem CID126611203
Molecular FormulaC31H27F2NS
Molecular Weight483.63 g/mol
Exact Mass483.18
IUPAC Name1,3-difluoro-2-isothiocyanato-5-[4-[2-methyl-4-(4-pentylphenyl)phenyl]phenyl]benzene
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(-c4cc(F)c(N=C=S)c(F)c4)cc3)c(C)c2)cc1
InChIInChI=1S/C31H27F2NS/c1-3-4-5-6-22-7-9-23(10-8-22)26-15-16-28(21(2)17-26)25-13-11-24(12-14-25)27-18-29(32)31(34-20-35)30(33)19-27/h7-19H,3-6H2,1-2H3
InChIKeyQJLFZOVXHVQLQS-UHFFFAOYSA-N
XLogP9.74
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.63
LogP ≤ 59.74
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

4-Hexyl-4'-[2-(4-isothiocyanatophenyl)ethyl]-1,1'-biphenyl
CID 3907791
1-(4-(trans-4-Heptylcyclohexyl)phenyl)-2-(trans-4-(4-isothiocyanatophenyl)cyclohexyl)ethane
CID 3637312
1-Pyreneisothiocyanate
CID 2762673
4,6-difluoro-5-[4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]phenyl]-2-propyl-2,3-dihydro-1H-indene
CID 163676950
Anthracene-2-yl isothiocyanate
CID 13984336
(7S)-2-methyl-6,7-diphenyl-9-(trifluoromethyl)-7H-benzo[d][1]benzazepine
CID 134954551
(7R)-2-methyl-6,7-diphenyl-9-(trifluoromethyl)-7H-benzo[d][1]benzazepine
CID 155936126
2-Isothiocyanato-1,3,5-triphenylbenzene
CID 13308806
6-Chrysenyl isothiocyanate
CID 151989
6-Isothiocyanatobenzo[a]pyrene
CID 154659
1,3-Difluoro-2-isothiocyanato-5-[4-(4-propylcyclohexyl)phenyl]benzene
CID 15095370
4'-(3,5-Difluoro-4-isothiocyanatophenyl)-4-n-propylbicyclohexyl
CID 15095371

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-isothiocyanato-5-[4-[2-methyl-4-(4-pentylphenyl)phenyl]phenyl]benzene?
The IUPAC name of 1,3-difluoro-2-isothiocyanato-5-[4-[2-methyl-4-(4-pentylphenyl)phenyl]phenyl]benzene (CID 126611203) is 1,3-difluoro-2-isothiocyanato-5-[4-[2-methyl-4-(4-pentylphenyl)phenyl]phenyl]benzene.
What is the SMILES notation for 1,3-difluoro-2-isothiocyanato-5-[4-[2-methyl-4-(4-pentylphenyl)phenyl]phenyl]benzene?
The canonical SMILES for 1,3-difluoro-2-isothiocyanato-5-[4-[2-methyl-4-(4-pentylphenyl)phenyl]phenyl]benzene is CCCCCc1ccc(-c2ccc(-c3ccc(-c4cc(F)c(N=C=S)c(F)c4)cc3)c(C)c2)cc1.
What is the InChIKey of 1,3-difluoro-2-isothiocyanato-5-[4-[2-methyl-4-(4-pentylphenyl)phenyl]phenyl]benzene?
The InChIKey is QJLFZOVXHVQLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F2NS/c1-3-4-5-6-22-7-9-23(10-8-22)26-15-16-28(21(2)17-26)25-13-11-24(12-14-25)27-18-29(32)31(34-20-35)30(33)19-27/h7-19H,3-6H2,1-2H3.
What are the key properties of 1,3-difluoro-2-isothiocyanato-5-[4-[2-methyl-4-(4-pentylphenyl)phenyl]phenyl]benzene?
1,3-difluoro-2-isothiocyanato-5-[4-[2-methyl-4-(4-pentylphenyl)phenyl]phenyl]benzene has a molecular weight of 483.63 g/mol, XLogP of 9.74, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-isothiocyanato-5-[4-[2-methyl-4-(4-pentylphenyl)phenyl]phenyl]benzene is sourced from PubChem (CID 126611203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).