1,2,3-trifluoro-5-[2-fluoro-4-[2-fluoro-4-[2-[2-fluoro-6-methyl-4-(4-methylphenyl)phenyl]ethynyl]phenyl]phenyl]benzene

C34H20F6 — CID 134376185

IUPAC1,2,3-trifluoro-5-[2-fluoro-4-[2-fluoro-4-[2-[2-fluoro-6-methyl-4-(4-methylphenyl)phenyl]ethynyl]phenyl]phenyl]benzene
SMILESCc1ccc(-c2cc(C)c(C#Cc3ccc(-c4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C34H20F6/c1-19-3-7-22(8-4-19)24-13-20(2)26(30(36)16-24)10-5-21-6-11-27(29(35)14-21)23-9-12-28(31(37)15-23)25-17-32(38)34(40)33(39)18-25/h3-4,6-9,11-18H,1-2H3
InChIKeyLSNRDTQEICCTLT-UHFFFAOYSA-N
MW542.52 g/mol
LogP9.54
Rot. Bonds3

About 1,2,3-trifluoro-5-[2-fluoro-4-[2-fluoro-4-[2-[2-fluoro-6-methyl-4-(4-methylphenyl)phenyl]ethynyl]phenyl]phenyl]benzene

1,2,3-trifluoro-5-[2-fluoro-4-[2-fluoro-4-[2-[2-fluoro-6-methyl-4-(4-methylphenyl)phenyl]ethynyl]phenyl]phenyl]benzene (PubChem CID 134376185) has the molecular formula C34H20F6 and a molecular weight of 542.52 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-[2-fluoro-4-[2-fluoro-4-[2-[2-fluoro-6-methyl-4-(4-methylphenyl)phenyl]ethynyl]phenyl]phenyl]benzene.

Molecular Properties

Compound Name1,2,3-trifluoro-5-[2-fluoro-4-[2-fluoro-4-[2-[2-fluoro-6-methyl-4-(4-methylphenyl)phenyl]ethynyl]phenyl]phenyl]benzene
PubChem CID134376185
Molecular FormulaC34H20F6
Molecular Weight542.52 g/mol
Exact Mass542.15
IUPAC Name1,2,3-trifluoro-5-[2-fluoro-4-[2-fluoro-4-[2-[2-fluoro-6-methyl-4-(4-methylphenyl)phenyl]ethynyl]phenyl]phenyl]benzene
SMILESCc1ccc(-c2cc(C)c(C#Cc3ccc(-c4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C34H20F6/c1-19-3-7-22(8-4-19)24-13-20(2)26(30(36)16-24)10-5-21-6-11-27(29(35)14-21)23-9-12-28(31(37)15-23)25-17-32(38)34(40)33(39)18-25/h3-4,6-9,11-18H,1-2H3
InChIKeyLSNRDTQEICCTLT-UHFFFAOYSA-N
XLogP9.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.52
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-difluoro-5-[2-[2-fluoro-4-[2-fluoro-4-(2-fluorophenyl)phenyl]-6-methylphenyl]ethynyl]-2-(3,4,5-trifluorophenyl)benzene
CID 134377894
1-fluoro-2-[2-[3-fluoro-4-[4-(2-fluoro-4-methylphenyl)phenyl]phenyl]ethynyl]-3-methyl-5-(4-propylphenyl)benzene
CID 134378005
2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-methylphenyl)phenyl]-6-methylphenyl]ethynyl]benzene
CID 134375965
5-[4-(4-butylphenyl)-2-fluorophenyl]-2-[2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]ethynyl]-1-fluoro-3-methylbenzene
CID 134371362
1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-methylphenyl)phenyl]phenyl]benzene
CID 59814115
1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-methylphenyl)phenyl]phenyl]benzene
CID 158177832
1,2,3-trifluoro-5-[2-[4-(2-fluoro-4-methylphenyl)phenyl]ethynyl]benzene
CID 22886253
2-[4-[3-fluoro-5-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]phenyl]-6-methylnaphthalene
CID 134376165
6-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-2-fluorophenyl]-1,2,3,8-tetrafluoronaphthalene
CID 139846854
2-[difluoro-[3-fluoro-5-methyl-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene
CID 162612873
2-[3-fluoro-5-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]-6-(2-fluoro-4-propoxyphenyl)naphthalene
CID 134376480
1-fluoro-2-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]-3-methyl-5-(4-methylphenyl)benzene
CID 134376452

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-5-[2-fluoro-4-[2-fluoro-4-[2-[2-fluoro-6-methyl-4-(4-methylphenyl)phenyl]ethynyl]phenyl]phenyl]benzene?
The IUPAC name of 1,2,3-trifluoro-5-[2-fluoro-4-[2-fluoro-4-[2-[2-fluoro-6-methyl-4-(4-methylphenyl)phenyl]ethynyl]phenyl]phenyl]benzene (CID 134376185) is 1,2,3-trifluoro-5-[2-fluoro-4-[2-fluoro-4-[2-[2-fluoro-6-methyl-4-(4-methylphenyl)phenyl]ethynyl]phenyl]phenyl]benzene.
What is the SMILES notation for 1,2,3-trifluoro-5-[2-fluoro-4-[2-fluoro-4-[2-[2-fluoro-6-methyl-4-(4-methylphenyl)phenyl]ethynyl]phenyl]phenyl]benzene?
The canonical SMILES for 1,2,3-trifluoro-5-[2-fluoro-4-[2-fluoro-4-[2-[2-fluoro-6-methyl-4-(4-methylphenyl)phenyl]ethynyl]phenyl]phenyl]benzene is Cc1ccc(-c2cc(C)c(C#Cc3ccc(-c4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)cc1.
What is the InChIKey of 1,2,3-trifluoro-5-[2-fluoro-4-[2-fluoro-4-[2-[2-fluoro-6-methyl-4-(4-methylphenyl)phenyl]ethynyl]phenyl]phenyl]benzene?
The InChIKey is LSNRDTQEICCTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20F6/c1-19-3-7-22(8-4-19)24-13-20(2)26(30(36)16-24)10-5-21-6-11-27(29(35)14-21)23-9-12-28(31(37)15-23)25-17-32(38)34(40)33(39)18-25/h3-4,6-9,11-18H,1-2H3.
What are the key properties of 1,2,3-trifluoro-5-[2-fluoro-4-[2-fluoro-4-[2-[2-fluoro-6-methyl-4-(4-methylphenyl)phenyl]ethynyl]phenyl]phenyl]benzene?
1,2,3-trifluoro-5-[2-fluoro-4-[2-fluoro-4-[2-[2-fluoro-6-methyl-4-(4-methylphenyl)phenyl]ethynyl]phenyl]phenyl]benzene has a molecular weight of 542.52 g/mol, XLogP of 9.54, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trifluoro-5-[2-fluoro-4-[2-fluoro-4-[2-[2-fluoro-6-methyl-4-(4-methylphenyl)phenyl]ethynyl]phenyl]phenyl]benzene is sourced from PubChem (CID 134376185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).