2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-6-methylphenyl]ethynyl]benzene

C38H27F7 — CID 134371361

IUPAC2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-6-methylphenyl]ethynyl]benzene
SMILESCCCCCc1ccc(-c2ccc(-c3cc(C)c(C#Cc4cc(F)c(-c5ccc(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)c(F)c1
InChIInChI=1S/C38H27F7/c1-3-4-5-6-23-7-12-29(32(40)16-23)25-9-13-30(34(42)19-25)27-15-22(2)28(33(41)21-27)11-8-24-17-36(44)38(37(45)18-24)26-10-14-31(39)35(43)20-26/h7,9-10,12-21H,3-6H2,1-2H3
InChIKeyDYKAEYTXWOMBKE-UHFFFAOYSA-N
MW616.62 g/mol
LogP11.10
Rot. Bonds7

About 2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-6-methylphenyl]ethynyl]benzene

2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-6-methylphenyl]ethynyl]benzene (PubChem CID 134371361) has the molecular formula C38H27F7 and a molecular weight of 616.62 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-6-methylphenyl]ethynyl]benzene.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-6-methylphenyl]ethynyl]benzene
PubChem CID134371361
Molecular FormulaC38H27F7
Molecular Weight616.62 g/mol
Exact Mass616.20
IUPAC Name2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-6-methylphenyl]ethynyl]benzene
SMILESCCCCCc1ccc(-c2ccc(-c3cc(C)c(C#Cc4cc(F)c(-c5ccc(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)c(F)c1
InChIInChI=1S/C38H27F7/c1-3-4-5-6-23-7-12-29(32(40)16-23)25-9-13-30(34(42)19-25)27-15-22(2)28(33(41)21-27)11-8-24-17-36(44)38(37(45)18-24)26-10-14-31(39)35(43)20-26/h7,9-10,12-21H,3-6H2,1-2H3
InChIKeyDYKAEYTXWOMBKE-UHFFFAOYSA-N
XLogP11.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.62
LogP ≤ 511.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(4-butylphenyl)-2-fluorophenyl]-2-[2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]ethynyl]-1-fluoro-3-methylbenzene
CID 134371362
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
1,2-difluoro-4-[2-fluoro-4-[2-(2-methyl-4-pentylphenyl)ethynyl]phenyl]benzene
CID 134415370
6-[2-[2,6-difluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene
CID 139847325
5-[4-(4-butyl-2-fluorophenyl)phenyl]-1-fluoro-3-methyl-2-[2-(4-propoxyphenyl)ethynyl]benzene
CID 134371249
6-[2,6-difluoro-4-(2-fluoro-4-heptylphenyl)phenyl]-2,3-difluoronaphthalene
CID 139846711
6-[4-[2-(2,6-difluoro-4-pentylphenyl)ethynyl]-2-fluorophenyl]-2,3-difluoronaphthalene
CID 139846574
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
2-[4-[4-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-3-fluoro-5-methylphenyl]phenyl]naphthalene
CID 134377861
2-[4-[4-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-3-fluoro-5-methylphenyl]phenyl]-6-methylnaphthalene
CID 134376175
6-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-2,3-difluoronaphthalene
CID 139847069
2-[2-[4-(3,4-difluorophenyl)phenyl]ethynyl]-1,3-difluoro-5-pentylbenzene
CID 67683140

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-6-methylphenyl]ethynyl]benzene?
The IUPAC name of 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) is 2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-6-methylphenyl]ethynyl]benzene.
What is the SMILES notation for 2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-6-methylphenyl]ethynyl]benzene?
The canonical SMILES for 2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-6-methylphenyl]ethynyl]benzene is CCCCCc1ccc(-c2ccc(-c3cc(C)c(C#Cc4cc(F)c(-c5ccc(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)c(F)c1.
What is the InChIKey of 2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-6-methylphenyl]ethynyl]benzene?
The InChIKey is DYKAEYTXWOMBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27F7/c1-3-4-5-6-23-7-12-29(32(40)16-23)25-9-13-30(34(42)19-25)27-15-22(2)28(33(41)21-27)11-8-24-17-36(44)38(37(45)18-24)26-10-14-31(39)35(43)20-26/h7,9-10,12-21H,3-6H2,1-2H3.
What are the key properties of 2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-6-methylphenyl]ethynyl]benzene?
2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-6-methylphenyl]ethynyl]benzene has a molecular weight of 616.62 g/mol, XLogP of 11.10, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-6-methylphenyl]ethynyl]benzene is sourced from PubChem (CID 134371361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).