1,4-difluoro-2-[2-(4-heptylphenyl)ethynyl]-5-[2-(4-nonylphenyl)ethynyl]benzene

C38H44F2 — CID 18960043

IUPAC1,4-difluoro-2-[2-(4-heptylphenyl)ethynyl]-5-[2-(4-nonylphenyl)ethynyl]benzene
SMILESCCCCCCCCCc1ccc(C#Cc2cc(F)c(C#Cc3ccc(CCCCCCC)cc3)cc2F)cc1
InChIInChI=1S/C38H44F2/c1-3-5-7-9-10-12-14-16-32-19-23-34(24-20-32)26-28-36-30-37(39)35(29-38(36)40)27-25-33-21-17-31(18-22-33)15-13-11-8-6-4-2/h17-24,29-30H,3-16H2,1-2H3
InChIKeyRLIKUPOTMRBZSQ-UHFFFAOYSA-N
MW538.77 g/mol
LogP10.57
Rot. Bonds14

About 1,4-difluoro-2-[2-(4-heptylphenyl)ethynyl]-5-[2-(4-nonylphenyl)ethynyl]benzene

1,4-difluoro-2-[2-(4-heptylphenyl)ethynyl]-5-[2-(4-nonylphenyl)ethynyl]benzene (PubChem CID 18960043) has the molecular formula C38H44F2 and a molecular weight of 538.77 g/mol. Its IUPAC name is 1,4-difluoro-2-[2-(4-heptylphenyl)ethynyl]-5-[2-(4-nonylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1,4-difluoro-2-[2-(4-heptylphenyl)ethynyl]-5-[2-(4-nonylphenyl)ethynyl]benzene
PubChem CID18960043
Molecular FormulaC38H44F2
Molecular Weight538.77 g/mol
Exact Mass538.34
IUPAC Name1,4-difluoro-2-[2-(4-heptylphenyl)ethynyl]-5-[2-(4-nonylphenyl)ethynyl]benzene
SMILESCCCCCCCCCc1ccc(C#Cc2cc(F)c(C#Cc3ccc(CCCCCCC)cc3)cc2F)cc1
InChIInChI=1S/C38H44F2/c1-3-5-7-9-10-12-14-16-32-19-23-34(24-20-32)26-28-36-30-37(39)35(29-38(36)40)27-25-33-21-17-31(18-22-33)15-13-11-8-6-4-2/h17-24,29-30H,3-16H2,1-2H3
InChIKeyRLIKUPOTMRBZSQ-UHFFFAOYSA-N
XLogP10.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.77
LogP ≤ 510.57
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

2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene
CID 18959969
1-[2-(4-decylphenyl)ethynyl]-2,4-difluorobenzene
CID 139909517
2-fluoro-1-[2-(4-heptylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene
CID 54074028
4-chloro-2-fluoro-1-[2-(4-pentylphenyl)ethynyl]benzene
CID 139730169
2-fluoro-4-methyl-1-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112514
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
2-fluoro-4-[2-(4-heptylphenyl)ethynyl]benzonitrile
CID 67820034
2-fluoro-4-[2-(4-nonylphenyl)ethynyl]benzonitrile
CID 67820097
4-chloro-2-fluoro-1-[2-[4-(4-hexylphenyl)phenyl]ethynyl]benzene
CID 139730162
1-ethyl-2-fluoro-4-[2-[2-fluoro-4-[2-(4-heptylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112359
1,3-difluoro-2,5-bis[2-(4-octylphenyl)ethynyl]benzene
CID 18959970
1,3-difluoro-2-[2-(4-hexylphenyl)ethynyl]-5-[2-(4-octylphenyl)ethynyl]benzene
CID 18959989

Frequently Asked Questions

What is the IUPAC name of 1,4-difluoro-2-[2-(4-heptylphenyl)ethynyl]-5-[2-(4-nonylphenyl)ethynyl]benzene?
The IUPAC name of 1,4-difluoro-2-[2-(4-heptylphenyl)ethynyl]-5-[2-(4-nonylphenyl)ethynyl]benzene (CID 18960043) is 1,4-difluoro-2-[2-(4-heptylphenyl)ethynyl]-5-[2-(4-nonylphenyl)ethynyl]benzene.
What is the SMILES notation for 1,4-difluoro-2-[2-(4-heptylphenyl)ethynyl]-5-[2-(4-nonylphenyl)ethynyl]benzene?
The canonical SMILES for 1,4-difluoro-2-[2-(4-heptylphenyl)ethynyl]-5-[2-(4-nonylphenyl)ethynyl]benzene is CCCCCCCCCc1ccc(C#Cc2cc(F)c(C#Cc3ccc(CCCCCCC)cc3)cc2F)cc1.
What is the InChIKey of 1,4-difluoro-2-[2-(4-heptylphenyl)ethynyl]-5-[2-(4-nonylphenyl)ethynyl]benzene?
The InChIKey is RLIKUPOTMRBZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44F2/c1-3-5-7-9-10-12-14-16-32-19-23-34(24-20-32)26-28-36-30-37(39)35(29-38(36)40)27-25-33-21-17-31(18-22-33)15-13-11-8-6-4-2/h17-24,29-30H,3-16H2,1-2H3.
What are the key properties of 1,4-difluoro-2-[2-(4-heptylphenyl)ethynyl]-5-[2-(4-nonylphenyl)ethynyl]benzene?
1,4-difluoro-2-[2-(4-heptylphenyl)ethynyl]-5-[2-(4-nonylphenyl)ethynyl]benzene has a molecular weight of 538.77 g/mol, XLogP of 10.57, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-difluoro-2-[2-(4-heptylphenyl)ethynyl]-5-[2-(4-nonylphenyl)ethynyl]benzene is sourced from PubChem (CID 18960043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).