1-chloro-3-fluoro-2-isothiocyanato-5-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene

C26H21ClFNS — CID 170414470

IUPAC1-chloro-3-fluoro-2-isothiocyanato-5-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene
SMILESCCCCCc1ccc(-c2ccc(C#Cc3cc(F)c(N=C=S)c(Cl)c3)cc2)cc1
InChIInChI=1S/C26H21ClFNS/c1-2-3-4-5-19-8-12-22(13-9-19)23-14-10-20(11-15-23)6-7-21-16-24(27)26(29-18-30)25(28)17-21/h8-17H,2-5H2,1H3
InChIKeyFEDNZPLQRBCJMD-UHFFFAOYSA-N
MW433.98 g/mol
LogP8.01
Rot. Bonds6

About 1-chloro-3-fluoro-2-isothiocyanato-5-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene

1-chloro-3-fluoro-2-isothiocyanato-5-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene (PubChem CID 170414470) has the molecular formula C26H21ClFNS and a molecular weight of 433.98 g/mol. Its IUPAC name is 1-chloro-3-fluoro-2-isothiocyanato-5-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-chloro-3-fluoro-2-isothiocyanato-5-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene
PubChem CID170414470
Molecular FormulaC26H21ClFNS
Molecular Weight433.98 g/mol
Exact Mass433.11
IUPAC Name1-chloro-3-fluoro-2-isothiocyanato-5-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene
SMILESCCCCCc1ccc(-c2ccc(C#Cc3cc(F)c(N=C=S)c(Cl)c3)cc2)cc1
InChIInChI=1S/C26H21ClFNS/c1-2-3-4-5-19-8-12-22(13-9-19)23-14-10-20(11-15-23)6-7-21-16-24(27)26(29-18-30)25(28)17-21/h8-17H,2-5H2,1H3
InChIKeyFEDNZPLQRBCJMD-UHFFFAOYSA-N
XLogP8.01
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.98
LogP ≤ 58.01
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'}

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Related Compounds

1,3-difluoro-2-isothiocyanato-5-[2-[2-methyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 102582576
1,3-dichloro-5-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-2-isothiocyanatobenzene
CID 170414511
2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 171752265
4-chloro-2-fluoro-1-[2-[4-(4-hexylphenyl)phenyl]ethynyl]benzene
CID 139730162
1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-pentylbenzene
CID 171752347
1,3-difluoro-5-[2-(4-methylphenyl)ethynyl]-2-[2-(4-pentylphenyl)ethynyl]benzene
CID 54182701
6-(3,5-difluoro-4-isothiocyanatophenyl)-2-[2-(4-pentylphenyl)ethynyl]-1H-indene
CID 177335914
2-fluoro-1-isothiocyanato-4-[4-(4-pentylphenyl)phenyl]benzene
CID 88868580
1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-[2-(4-octylphenyl)ethynyl]benzene
CID 18960003
1,3-difluoro-2,5-bis[2-(4-octylphenyl)ethynyl]benzene
CID 18959970
1,3-difluoro-2-[2-(4-hexylphenyl)ethynyl]-5-[2-(4-octylphenyl)ethynyl]benzene
CID 18959989
1,3-difluoro-5-isothiocyanato-2-[4-(4-pentylphenyl)phenyl]benzene
CID 163272910

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-fluoro-2-isothiocyanato-5-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene?
The IUPAC name of 1-chloro-3-fluoro-2-isothiocyanato-5-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene (CID 170414470) is 1-chloro-3-fluoro-2-isothiocyanato-5-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene.
What is the SMILES notation for 1-chloro-3-fluoro-2-isothiocyanato-5-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene?
The canonical SMILES for 1-chloro-3-fluoro-2-isothiocyanato-5-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene is CCCCCc1ccc(-c2ccc(C#Cc3cc(F)c(N=C=S)c(Cl)c3)cc2)cc1.
What is the InChIKey of 1-chloro-3-fluoro-2-isothiocyanato-5-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene?
The InChIKey is FEDNZPLQRBCJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFNS/c1-2-3-4-5-19-8-12-22(13-9-19)23-14-10-20(11-15-23)6-7-21-16-24(27)26(29-18-30)25(28)17-21/h8-17H,2-5H2,1H3.
What are the key properties of 1-chloro-3-fluoro-2-isothiocyanato-5-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene?
1-chloro-3-fluoro-2-isothiocyanato-5-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene has a molecular weight of 433.98 g/mol, XLogP of 8.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-fluoro-2-isothiocyanato-5-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene is sourced from PubChem (CID 170414470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).