1,2,4,5-tetrafluoro-3-[4-[2-(4-methylphenyl)ethynyl]phenyl]-6-(4-propylphenyl)benzene

C30H22F4 — CID 139618170

IUPAC1,2,4,5-tetrafluoro-3-[4-[2-(4-methylphenyl)ethynyl]phenyl]-6-(4-propylphenyl)benzene
SMILESCCCc1ccc(-c2c(F)c(F)c(-c3ccc(C#Cc4ccc(C)cc4)cc3)c(F)c2F)cc1
InChIInChI=1S/C30H22F4/c1-3-4-20-11-15-23(16-12-20)25-27(31)29(33)26(30(34)28(25)32)24-17-13-22(14-18-24)10-9-21-7-5-19(2)6-8-21/h5-8,11-18H,3-4H2,1-2H3
InChIKeyRZGPPSFQXKIJBZ-UHFFFAOYSA-N
MW458.50 g/mol
LogP8.24
Rot. Bonds4

About 1,2,4,5-tetrafluoro-3-[4-[2-(4-methylphenyl)ethynyl]phenyl]-6-(4-propylphenyl)benzene

1,2,4,5-tetrafluoro-3-[4-[2-(4-methylphenyl)ethynyl]phenyl]-6-(4-propylphenyl)benzene (PubChem CID 139618170) has the molecular formula C30H22F4 and a molecular weight of 458.50 g/mol. Its IUPAC name is 1,2,4,5-tetrafluoro-3-[4-[2-(4-methylphenyl)ethynyl]phenyl]-6-(4-propylphenyl)benzene.

Molecular Properties

Compound Name1,2,4,5-tetrafluoro-3-[4-[2-(4-methylphenyl)ethynyl]phenyl]-6-(4-propylphenyl)benzene
PubChem CID139618170
Molecular FormulaC30H22F4
Molecular Weight458.50 g/mol
Exact Mass458.17
IUPAC Name1,2,4,5-tetrafluoro-3-[4-[2-(4-methylphenyl)ethynyl]phenyl]-6-(4-propylphenyl)benzene
SMILESCCCc1ccc(-c2c(F)c(F)c(-c3ccc(C#Cc4ccc(C)cc4)cc3)c(F)c2F)cc1
InChIInChI=1S/C30H22F4/c1-3-4-20-11-15-23(16-12-20)25-27(31)29(33)26(30(34)28(25)32)24-17-13-22(14-18-24)10-9-21-7-5-19(2)6-8-21/h5-8,11-18H,3-4H2,1-2H3
InChIKeyRZGPPSFQXKIJBZ-UHFFFAOYSA-N
XLogP8.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.50
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-[2-[4-[2-(4-propylphenyl)ethyl]phenyl]ethynyl]benzene
CID 139767054
2-fluoro-1-[2-[4-(4-methylphenyl)phenyl]ethynyl]-4-propylbenzene
CID 163541849
1-methyl-4-(4-propylphenyl)benzene
CID 157416879
1-methyl-4-propylbenzene;molecular fluorine
CID 167533310
1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 19899706
1,2-difluoro-3-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112430
1-[(E)-1,2-difluoro-4-(4-propylphenyl)but-1-en-3-ynyl]-4-[2-(4-methylphenyl)ethynyl]benzene
CID 86748682
1-methyl-4-[4-[2-(4-propylphenyl)ethyl]phenyl]benzene
CID 140875006
2-fluoro-1-methyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 123846615
2-fluoro-6-[2-[4-(4-propylphenyl)phenyl]ethynyl]naphthalene
CID 139858897
1-propyl-4-[4-(4-propylphenyl)buta-1,3-diynyl]benzene
CID 14573547
1-methyl-4-propylbenzene;trifluoroalumane
CID 174704537

Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetrafluoro-3-[4-[2-(4-methylphenyl)ethynyl]phenyl]-6-(4-propylphenyl)benzene?
The IUPAC name of 1,2,4,5-tetrafluoro-3-[4-[2-(4-methylphenyl)ethynyl]phenyl]-6-(4-propylphenyl)benzene (CID 139618170) is 1,2,4,5-tetrafluoro-3-[4-[2-(4-methylphenyl)ethynyl]phenyl]-6-(4-propylphenyl)benzene.
What is the SMILES notation for 1,2,4,5-tetrafluoro-3-[4-[2-(4-methylphenyl)ethynyl]phenyl]-6-(4-propylphenyl)benzene?
The canonical SMILES for 1,2,4,5-tetrafluoro-3-[4-[2-(4-methylphenyl)ethynyl]phenyl]-6-(4-propylphenyl)benzene is CCCc1ccc(-c2c(F)c(F)c(-c3ccc(C#Cc4ccc(C)cc4)cc3)c(F)c2F)cc1.
What is the InChIKey of 1,2,4,5-tetrafluoro-3-[4-[2-(4-methylphenyl)ethynyl]phenyl]-6-(4-propylphenyl)benzene?
The InChIKey is RZGPPSFQXKIJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F4/c1-3-4-20-11-15-23(16-12-20)25-27(31)29(33)26(30(34)28(25)32)24-17-13-22(14-18-24)10-9-21-7-5-19(2)6-8-21/h5-8,11-18H,3-4H2,1-2H3.
What are the key properties of 1,2,4,5-tetrafluoro-3-[4-[2-(4-methylphenyl)ethynyl]phenyl]-6-(4-propylphenyl)benzene?
1,2,4,5-tetrafluoro-3-[4-[2-(4-methylphenyl)ethynyl]phenyl]-6-(4-propylphenyl)benzene has a molecular weight of 458.50 g/mol, XLogP of 8.24, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetrafluoro-3-[4-[2-(4-methylphenyl)ethynyl]phenyl]-6-(4-propylphenyl)benzene is sourced from PubChem (CID 139618170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).