1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-[2-(4-octylphenyl)ethynyl]benzene

C31H30F2 — CID 18960003

IUPAC1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-[2-(4-octylphenyl)ethynyl]benzene
SMILESCCCCCCCCc1ccc(C#Cc2cc(F)c(C#Cc3ccc(C)cc3)c(F)c2)cc1
InChIInChI=1S/C31H30F2/c1-3-4-5-6-7-8-9-25-14-16-27(17-15-25)18-19-28-22-30(32)29(31(33)23-28)21-20-26-12-10-24(2)11-13-26/h10-17,22-23H,3-9H2,1-2H3
InChIKeyJYESEVZRXWFUMA-UHFFFAOYSA-N
MW440.58 g/mol
LogP7.98
Rot. Bonds7

About 1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-[2-(4-octylphenyl)ethynyl]benzene

1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-[2-(4-octylphenyl)ethynyl]benzene (PubChem CID 18960003) has the molecular formula C31H30F2 and a molecular weight of 440.58 g/mol. Its IUPAC name is 1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-[2-(4-octylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-[2-(4-octylphenyl)ethynyl]benzene
PubChem CID18960003
Molecular FormulaC31H30F2
Molecular Weight440.58 g/mol
Exact Mass440.23
IUPAC Name1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-[2-(4-octylphenyl)ethynyl]benzene
SMILESCCCCCCCCc1ccc(C#Cc2cc(F)c(C#Cc3ccc(C)cc3)c(F)c2)cc1
InChIInChI=1S/C31H30F2/c1-3-4-5-6-7-8-9-25-14-16-27(17-15-25)18-19-28-22-30(32)29(31(33)23-28)21-20-26-12-10-24(2)11-13-26/h10-17,22-23H,3-9H2,1-2H3
InChIKeyJYESEVZRXWFUMA-UHFFFAOYSA-N
XLogP7.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.58
LogP ≤ 57.98
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

1,3-difluoro-5-[2-(4-methylphenyl)ethynyl]-2-[2-(4-pentylphenyl)ethynyl]benzene
CID 54182701
1,3-difluoro-2-[2-(4-hexylphenyl)ethynyl]-5-[2-(4-octylphenyl)ethynyl]benzene
CID 18959989
1,3-difluoro-2,5-bis[2-(4-octylphenyl)ethynyl]benzene
CID 18959970
2-fluoro-1-[2-(4-heptylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene
CID 54074028
5-[2-(4-butylphenyl)ethynyl]-2-[2-(4-ethylphenyl)ethynyl]-1,3-difluorobenzene
CID 54272628
1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 19899706
3-[2,6-difluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]prop-2-ynenitrile
CID 163511133
1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene
CID 20581935
2-[2-[4-(4-butylphenyl)phenyl]ethynyl]-5-ethyl-1,3-difluorobenzene
CID 90364051
2-fluoro-4-methyl-1-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112514
2-heptyl-6-[2-(4-methylphenyl)ethynyl]naphthalene
CID 19912422
2-fluoro-1-hexyl-4-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112264

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-[2-(4-octylphenyl)ethynyl]benzene?
The IUPAC name of 1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-[2-(4-octylphenyl)ethynyl]benzene (CID 18960003) is 1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-[2-(4-octylphenyl)ethynyl]benzene.
What is the SMILES notation for 1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-[2-(4-octylphenyl)ethynyl]benzene?
The canonical SMILES for 1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-[2-(4-octylphenyl)ethynyl]benzene is CCCCCCCCc1ccc(C#Cc2cc(F)c(C#Cc3ccc(C)cc3)c(F)c2)cc1.
What is the InChIKey of 1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-[2-(4-octylphenyl)ethynyl]benzene?
The InChIKey is JYESEVZRXWFUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2/c1-3-4-5-6-7-8-9-25-14-16-27(17-15-25)18-19-28-22-30(32)29(31(33)23-28)21-20-26-12-10-24(2)11-13-26/h10-17,22-23H,3-9H2,1-2H3.
What are the key properties of 1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-[2-(4-octylphenyl)ethynyl]benzene?
1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-[2-(4-octylphenyl)ethynyl]benzene has a molecular weight of 440.58 g/mol, XLogP of 7.98, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-[2-(4-octylphenyl)ethynyl]benzene is sourced from PubChem (CID 18960003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).