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

C29H23F2NS — CID 102582576

IUPAC1,3-difluoro-2-isothiocyanato-5-[2-[2-methyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
SMILESCCCCCc1ccc(C#Cc2ccc(C#Cc3cc(F)c(N=C=S)c(F)c3)c(C)c2)cc1
InChIInChI=1S/C29H23F2NS/c1-3-4-5-6-22-7-9-23(10-8-22)11-12-24-13-15-26(21(2)17-24)16-14-25-18-27(30)29(32-20-33)28(31)19-25/h7-10,13,15,17-19H,3-6H2,1-2H3
InChIKeyNAZQZLCEHSQEFK-UHFFFAOYSA-N
MW455.57 g/mol
LogP7.54
Rot. Bonds5

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

1,3-difluoro-2-isothiocyanato-5-[2-[2-methyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene (PubChem CID 102582576) has the molecular formula C29H23F2NS and a molecular weight of 455.57 g/mol. Its IUPAC name is 1,3-difluoro-2-isothiocyanato-5-[2-[2-methyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1,3-difluoro-2-isothiocyanato-5-[2-[2-methyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
PubChem CID102582576
Molecular FormulaC29H23F2NS
Molecular Weight455.57 g/mol
Exact Mass455.15
IUPAC Name1,3-difluoro-2-isothiocyanato-5-[2-[2-methyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
SMILESCCCCCc1ccc(C#Cc2ccc(C#Cc3cc(F)c(N=C=S)c(F)c3)c(C)c2)cc1
InChIInChI=1S/C29H23F2NS/c1-3-4-5-6-22-7-9-23(10-8-22)11-12-24-13-15-26(21(2)17-24)16-14-25-18-27(30)29(32-20-33)28(31)19-25/h7-10,13,15,17-19H,3-6H2,1-2H3
InChIKeyNAZQZLCEHSQEFK-UHFFFAOYSA-N
XLogP7.54
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.57
LogP ≤ 57.54
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(4-fluorophenyl)ethynyl]-2-methyl-1-[2-(4-pentylphenyl)ethynyl]benzene
CID 100957955
4-[2-(4-fluorophenyl)ethynyl]-1-[2-(4-hexylphenyl)ethynyl]-2-methylbenzene
CID 100957948
1-[2-(4-hexylphenyl)ethynyl]-2-methyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 100957951
1-chloro-3-fluoro-2-isothiocyanato-5-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene
CID 170414470
2-fluoro-1-[2-(4-heptylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene
CID 54074028
4-[2-(4-ethylphenyl)ethynyl]-1-[2-(4-hexylphenyl)ethynyl]-2-methylbenzene
CID 100957953
1-[2-(4-butylphenyl)ethynyl]-2-methyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 100957938
2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene
CID 18959969
2-fluoro-4-methyl-1-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112514
5-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-(3,5-difluoro-4-isothiocyanatophenyl)-1,3-difluorobenzene
CID 171752392
1-butyl-2-fluoro-4-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112243
1-[2-(4-butylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene
CID 22112213

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-isothiocyanato-5-[2-[2-methyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene?
The IUPAC name of 1,3-difluoro-2-isothiocyanato-5-[2-[2-methyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene (CID 102582576) is 1,3-difluoro-2-isothiocyanato-5-[2-[2-methyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene.
What is the SMILES notation for 1,3-difluoro-2-isothiocyanato-5-[2-[2-methyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene?
The canonical SMILES for 1,3-difluoro-2-isothiocyanato-5-[2-[2-methyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene is CCCCCc1ccc(C#Cc2ccc(C#Cc3cc(F)c(N=C=S)c(F)c3)c(C)c2)cc1.
What is the InChIKey of 1,3-difluoro-2-isothiocyanato-5-[2-[2-methyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene?
The InChIKey is NAZQZLCEHSQEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F2NS/c1-3-4-5-6-22-7-9-23(10-8-22)11-12-24-13-15-26(21(2)17-24)16-14-25-18-27(30)29(32-20-33)28(31)19-25/h7-10,13,15,17-19H,3-6H2,1-2H3.
What are the key properties of 1,3-difluoro-2-isothiocyanato-5-[2-[2-methyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene?
1,3-difluoro-2-isothiocyanato-5-[2-[2-methyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene has a molecular weight of 455.57 g/mol, XLogP of 7.54, 5 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-[2-[2-methyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene is sourced from PubChem (CID 102582576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).