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

C29H22F2 — CID 134376452

IUPAC1-fluoro-2-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]-3-methyl-5-(4-methylphenyl)benzene
SMILESCc1ccc(-c2ccc(C#Cc3c(C)cc(-c4ccc(C)cc4)cc3F)c(F)c2)cc1
InChIInChI=1S/C29H22F2/c1-19-4-8-22(9-5-19)25-13-12-24(28(30)17-25)14-15-27-21(3)16-26(18-29(27)31)23-10-6-20(2)7-11-23/h4-13,16-18H,1-3H3
InChIKeyBRFFWQBSZCTRDD-UHFFFAOYSA-N
MW408.49 g/mol
LogP7.62
Rot. Bonds2

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

1-fluoro-2-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]-3-methyl-5-(4-methylphenyl)benzene (PubChem CID 134376452) has the molecular formula C29H22F2 and a molecular weight of 408.49 g/mol. Its IUPAC name is 1-fluoro-2-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]-3-methyl-5-(4-methylphenyl)benzene.

Molecular Properties

Compound Name1-fluoro-2-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]-3-methyl-5-(4-methylphenyl)benzene
PubChem CID134376452
Molecular FormulaC29H22F2
Molecular Weight408.49 g/mol
Exact Mass408.17
IUPAC Name1-fluoro-2-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]-3-methyl-5-(4-methylphenyl)benzene
SMILESCc1ccc(-c2ccc(C#Cc3c(C)cc(-c4ccc(C)cc4)cc3F)c(F)c2)cc1
InChIInChI=1S/C29H22F2/c1-19-4-8-22(9-5-19)25-13-12-24(28(30)17-25)14-15-27-21(3)16-26(18-29(27)31)23-10-6-20(2)7-11-23/h4-13,16-18H,1-3H3
InChIKeyBRFFWQBSZCTRDD-UHFFFAOYSA-N
XLogP7.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.49
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-1-fluoro-3-methyl-5-(4-propylphenyl)benzene
CID 134371219
2-[4-[3-fluoro-5-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]phenyl]-6-methylnaphthalene
CID 134376165
methane;1,2,3-trifluoro-5-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]benzene
CID 157198263
2-fluoro-4-(4-methylphenyl)-1-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 143727078
5-[2-(2-fluoro-4-methylphenyl)ethynyl]-1,3-dimethyl-2-[2-(4-methylphenyl)ethynyl]benzene
CID 21360172
2-[2-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3,5-trimethylbenzene;1,3,5-trimethyl-2-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 91012737
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
2,6-difluoro-4-(4-methylphenyl)benzonitrile
CID 20714839
2-fluoro-1-methyl-4-[4-(4-methylphenyl)phenyl]benzene
CID 22899602
2-ethynyl-1-fluoro-3-methyl-5-phenylbenzene
CID 134377831
1,2,3-trifluoro-6-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]naphthalene
CID 139846553
2-fluoro-1-methyl-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene
CID 20683308

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]-3-methyl-5-(4-methylphenyl)benzene?
The IUPAC name of 1-fluoro-2-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]-3-methyl-5-(4-methylphenyl)benzene (CID 134376452) is 1-fluoro-2-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]-3-methyl-5-(4-methylphenyl)benzene.
What is the SMILES notation for 1-fluoro-2-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]-3-methyl-5-(4-methylphenyl)benzene?
The canonical SMILES for 1-fluoro-2-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]-3-methyl-5-(4-methylphenyl)benzene is Cc1ccc(-c2ccc(C#Cc3c(C)cc(-c4ccc(C)cc4)cc3F)c(F)c2)cc1.
What is the InChIKey of 1-fluoro-2-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]-3-methyl-5-(4-methylphenyl)benzene?
The InChIKey is BRFFWQBSZCTRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F2/c1-19-4-8-22(9-5-19)25-13-12-24(28(30)17-25)14-15-27-21(3)16-26(18-29(27)31)23-10-6-20(2)7-11-23/h4-13,16-18H,1-3H3.
What are the key properties of 1-fluoro-2-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]-3-methyl-5-(4-methylphenyl)benzene?
1-fluoro-2-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]-3-methyl-5-(4-methylphenyl)benzene has a molecular weight of 408.49 g/mol, XLogP of 7.62, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]-3-methyl-5-(4-methylphenyl)benzene is sourced from PubChem (CID 134376452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).