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

C38H28F6 — CID 134371370

IUPAC1,2,3-trifluoro-5-[2-fluoro-4-[2-fluoro-4-[2-[4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]-5-methylphenyl]phenyl]benzene
SMILESCCCCCc1ccc(-c2ccc(C#Cc3cc(F)c(-c4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)cc3C)cc2)c(F)c1
InChIInChI=1S/C38H28F6/c1-3-4-5-6-25-10-15-30(33(39)18-25)26-11-7-24(8-12-26)9-13-27-19-35(41)32(17-23(27)2)28-14-16-31(34(40)20-28)29-21-36(42)38(44)37(43)22-29/h7-8,10-12,14-22H,3-6H2,1-2H3
InChIKeyPXMZOFOCWXLRLU-UHFFFAOYSA-N
MW598.63 g/mol
LogP10.96
Rot. Bonds7

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

1,2,3-trifluoro-5-[2-fluoro-4-[2-fluoro-4-[2-[4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]-5-methylphenyl]phenyl]benzene (PubChem CID 134371370) has the molecular formula C38H28F6 and a molecular weight of 598.63 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-[2-fluoro-4-[2-fluoro-4-[2-[4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]-5-methylphenyl]phenyl]benzene.

Molecular Properties

Compound Name1,2,3-trifluoro-5-[2-fluoro-4-[2-fluoro-4-[2-[4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]-5-methylphenyl]phenyl]benzene
PubChem CID134371370
Molecular FormulaC38H28F6
Molecular Weight598.63 g/mol
Exact Mass598.21
IUPAC Name1,2,3-trifluoro-5-[2-fluoro-4-[2-fluoro-4-[2-[4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]-5-methylphenyl]phenyl]benzene
SMILESCCCCCc1ccc(-c2ccc(C#Cc3cc(F)c(-c4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)cc3C)cc2)c(F)c1
InChIInChI=1S/C38H28F6/c1-3-4-5-6-25-10-15-30(33(39)18-25)26-11-7-24(8-12-26)9-13-27-19-35(41)32(17-23(27)2)28-14-16-31(34(40)20-28)29-21-36(42)38(44)37(43)22-29/h7-8,10-12,14-22H,3-6H2,1-2H3
InChIKeyPXMZOFOCWXLRLU-UHFFFAOYSA-N
XLogP10.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.63
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-fluoro-2-methylbenzene
CID 134371371
2-fluoro-1-(3-fluoro-4-methylphenyl)-4-[2-(2-methyl-4-pentylphenyl)ethynyl]benzene
CID 142320877
1,2-difluoro-4-[2-fluoro-4-[2-(2-methyl-4-pentylphenyl)ethynyl]phenyl]benzene
CID 134415370
4-[2-[4-(4-butyl-2-fluorophenyl)-2-fluorophenyl]ethynyl]benzonitrile
CID 171752218
1,2,3-trifluoro-6-[2-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139846887
2,3-difluoro-6-[2-[4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]naphthalene
CID 139859423
2,3-difluoro-6-[2-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139847102
2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-methylbenzene
CID 121369897
2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-6-methylphenyl]ethynyl]benzene
CID 134371361
4-butyl-2-fluoro-1-[4-[2-(4-pentylphenyl)ethyl]phenyl]benzene
CID 19906913
2-fluoro-1-(4-heptylphenyl)-4-[2-(4-pentylphenyl)ethyl]benzene
CID 19906944
2,3-difluoro-1-[2-(4-pentylphenyl)ethynyl]-4-(4-propylphenyl)benzene
CID 67865358

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-5-[2-fluoro-4-[2-fluoro-4-[2-[4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]-5-methylphenyl]phenyl]benzene?
The IUPAC name of 1,2,3-trifluoro-5-[2-fluoro-4-[2-fluoro-4-[2-[4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]-5-methylphenyl]phenyl]benzene (CID 134371370) is 1,2,3-trifluoro-5-[2-fluoro-4-[2-fluoro-4-[2-[4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]-5-methylphenyl]phenyl]benzene.
What is the SMILES notation for 1,2,3-trifluoro-5-[2-fluoro-4-[2-fluoro-4-[2-[4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]-5-methylphenyl]phenyl]benzene?
The canonical SMILES for 1,2,3-trifluoro-5-[2-fluoro-4-[2-fluoro-4-[2-[4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]-5-methylphenyl]phenyl]benzene is CCCCCc1ccc(-c2ccc(C#Cc3cc(F)c(-c4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)cc3C)cc2)c(F)c1.
What is the InChIKey of 1,2,3-trifluoro-5-[2-fluoro-4-[2-fluoro-4-[2-[4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]-5-methylphenyl]phenyl]benzene?
The InChIKey is PXMZOFOCWXLRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28F6/c1-3-4-5-6-25-10-15-30(33(39)18-25)26-11-7-24(8-12-26)9-13-27-19-35(41)32(17-23(27)2)28-14-16-31(34(40)20-28)29-21-36(42)38(44)37(43)22-29/h7-8,10-12,14-22H,3-6H2,1-2H3.
What are the key properties of 1,2,3-trifluoro-5-[2-fluoro-4-[2-fluoro-4-[2-[4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]-5-methylphenyl]phenyl]benzene?
1,2,3-trifluoro-5-[2-fluoro-4-[2-fluoro-4-[2-[4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]-5-methylphenyl]phenyl]benzene has a molecular weight of 598.63 g/mol, XLogP of 10.96, 7 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-[4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]-5-methylphenyl]phenyl]benzene is sourced from PubChem (CID 134371370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).