5-butyl-2-[2-[3-ethyl-4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluorobenzene

C30H28F2 — CID 170900221

IUPAC5-butyl-2-[2-[3-ethyl-4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluorobenzene
SMILESCCCCc1cc(F)c(C#Cc2ccc(C#Cc3ccc(CC)cc3)c(CC)c2)c(F)c1
InChIInChI=1S/C30H28F2/c1-4-7-8-25-20-29(31)28(30(32)21-25)18-15-24-14-17-27(26(6-3)19-24)16-13-23-11-9-22(5-2)10-12-23/h9-12,14,17,19-21H,4-8H2,1-3H3
InChIKeyWPDMGBHJLQLFTA-UHFFFAOYSA-N
MW426.55 g/mol
LogP7.23
Rot. Bonds5

About 5-butyl-2-[2-[3-ethyl-4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluorobenzene

5-butyl-2-[2-[3-ethyl-4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluorobenzene (PubChem CID 170900221) has the molecular formula C30H28F2 and a molecular weight of 426.55 g/mol. Its IUPAC name is 5-butyl-2-[2-[3-ethyl-4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name5-butyl-2-[2-[3-ethyl-4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluorobenzene
PubChem CID170900221
Molecular FormulaC30H28F2
Molecular Weight426.55 g/mol
Exact Mass426.22
IUPAC Name5-butyl-2-[2-[3-ethyl-4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluorobenzene
SMILESCCCCc1cc(F)c(C#Cc2ccc(C#Cc3ccc(CC)cc3)c(CC)c2)c(F)c1
InChIInChI=1S/C30H28F2/c1-4-7-8-25-20-29(31)28(30(32)21-25)18-15-24-14-17-27(26(6-3)19-24)16-13-23-11-9-22(5-2)10-12-23/h9-12,14,17,19-21H,4-8H2,1-3H3
InChIKeyWPDMGBHJLQLFTA-UHFFFAOYSA-N
XLogP7.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.55
LogP ≤ 57.23
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

5-[2-(4-butylphenyl)ethynyl]-2-[2-(4-ethylphenyl)ethynyl]-1,3-difluorobenzene
CID 54272628
4-[2-(4-butylphenyl)ethynyl]-2-ethyl-1-[2-(4-propylphenyl)ethynyl]benzene
CID 101009972
2-[2-[4-(4-butylphenyl)phenyl]ethynyl]-5-ethyl-1,3-difluorobenzene
CID 90364051
1-butyl-4-[2-[4-[2-(4-ethylphenyl)ethynyl]-3-fluorophenyl]ethynyl]-2-fluorobenzene
CID 22112421
1-butyl-4-[2-[4-[2-(4-ethylphenyl)ethynyl]-2-fluorophenyl]ethynyl]-2-fluorobenzene
CID 22112368
2-[2-[4-[2-(4-butyl-3-fluorophenyl)ethynyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene
CID 139757169
1-butyl-4-[2-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene
CID 22112522
4-[2-[2-ethyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 101015043
6-[2-[4-[2-(4-butyl-2,6-difluorophenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139857736
5-butyl-2-[2-[4-(3,4-difluorophenyl)phenyl]ethynyl]-1,3-difluorobenzene
CID 67683143
4-[(E)-2-(4-butylphenyl)-1,2-difluoroethenyl]-1-[2-(4-butylphenyl)ethynyl]-2-ethylbenzene
CID 122435256
1-ethyl-2-fluoro-4-[2-[2-fluoro-4-[2-(4-heptylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112359

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[2-[3-ethyl-4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluorobenzene?
The IUPAC name of 5-butyl-2-[2-[3-ethyl-4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluorobenzene (CID 170900221) is 5-butyl-2-[2-[3-ethyl-4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluorobenzene.
What is the SMILES notation for 5-butyl-2-[2-[3-ethyl-4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluorobenzene?
The canonical SMILES for 5-butyl-2-[2-[3-ethyl-4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluorobenzene is CCCCc1cc(F)c(C#Cc2ccc(C#Cc3ccc(CC)cc3)c(CC)c2)c(F)c1.
What is the InChIKey of 5-butyl-2-[2-[3-ethyl-4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluorobenzene?
The InChIKey is WPDMGBHJLQLFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2/c1-4-7-8-25-20-29(31)28(30(32)21-25)18-15-24-14-17-27(26(6-3)19-24)16-13-23-11-9-22(5-2)10-12-23/h9-12,14,17,19-21H,4-8H2,1-3H3.
What are the key properties of 5-butyl-2-[2-[3-ethyl-4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluorobenzene?
5-butyl-2-[2-[3-ethyl-4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluorobenzene has a molecular weight of 426.55 g/mol, XLogP of 7.23, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-[2-[3-ethyl-4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluorobenzene is sourced from PubChem (CID 170900221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).