4-[2-(4-butylphenyl)ethynyl]-2-ethyl-1-[2-(4-propylphenyl)ethynyl]benzene

C31H32 — CID 101009972

IUPAC4-[2-(4-butylphenyl)ethynyl]-2-ethyl-1-[2-(4-propylphenyl)ethynyl]benzene
SMILESCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(CCC)cc3)c(CC)c2)cc1
InChIInChI=1S/C31H32/c1-4-7-9-26-12-16-27(17-13-26)18-19-29-21-23-31(30(6-3)24-29)22-20-28-14-10-25(8-5-2)11-15-28/h10-17,21,23-24H,4-9H2,1-3H3
InChIKeyABDWQGRQAOQGAZ-UHFFFAOYSA-N
MW404.60 g/mol
LogP7.34
Rot. Bonds6

About 4-[2-(4-butylphenyl)ethynyl]-2-ethyl-1-[2-(4-propylphenyl)ethynyl]benzene

4-[2-(4-butylphenyl)ethynyl]-2-ethyl-1-[2-(4-propylphenyl)ethynyl]benzene (PubChem CID 101009972) has the molecular formula C31H32 and a molecular weight of 404.60 g/mol. Its IUPAC name is 4-[2-(4-butylphenyl)ethynyl]-2-ethyl-1-[2-(4-propylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name4-[2-(4-butylphenyl)ethynyl]-2-ethyl-1-[2-(4-propylphenyl)ethynyl]benzene
PubChem CID101009972
Molecular FormulaC31H32
Molecular Weight404.60 g/mol
Exact Mass404.25
IUPAC Name4-[2-(4-butylphenyl)ethynyl]-2-ethyl-1-[2-(4-propylphenyl)ethynyl]benzene
SMILESCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(CCC)cc3)c(CC)c2)cc1
InChIInChI=1S/C31H32/c1-4-7-9-26-12-16-27(17-13-26)18-19-29-21-23-31(30(6-3)24-29)22-20-28-14-10-25(8-5-2)11-15-28/h10-17,21,23-24H,4-9H2,1-3H3
InChIKeyABDWQGRQAOQGAZ-UHFFFAOYSA-N
XLogP7.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.60
LogP ≤ 57.34
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

4-[2-[2-ethyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 101015043
1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(4-propylphenyl)ethenyl]-2-ethylbenzene
CID 122420807
5-butyl-2-[2-[3-ethyl-4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluorobenzene
CID 170900221
1,4-bis[2-[2,5-diethyl-4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-diethylbenzene
CID 101365692
4-[(E)-2-(4-butylphenyl)-1,2-difluoroethenyl]-1-[2-(4-butylphenyl)ethynyl]-2-ethylbenzene
CID 122435256
2-ethyl-1-[2-(3-ethyl-4-isothiocyanatophenyl)ethynyl]-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene
CID 101366720
1-[2-(4-hexylphenyl)ethynyl]-2-methyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 100957951
1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(4-methylphenyl)ethenyl]-2-ethylbenzene
CID 161041232
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
2-butyl-6-[2-(4-propylphenyl)ethynyl]naphthalene
CID 19912364
1-[2-(4-butylphenyl)ethynyl]-2-methyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 100957938
1,4-bis[2-(4-butylphenyl)ethynyl]-2,5-dimethylbenzene
CID 123495791

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-butylphenyl)ethynyl]-2-ethyl-1-[2-(4-propylphenyl)ethynyl]benzene?
The IUPAC name of 4-[2-(4-butylphenyl)ethynyl]-2-ethyl-1-[2-(4-propylphenyl)ethynyl]benzene (CID 101009972) is 4-[2-(4-butylphenyl)ethynyl]-2-ethyl-1-[2-(4-propylphenyl)ethynyl]benzene.
What is the SMILES notation for 4-[2-(4-butylphenyl)ethynyl]-2-ethyl-1-[2-(4-propylphenyl)ethynyl]benzene?
The canonical SMILES for 4-[2-(4-butylphenyl)ethynyl]-2-ethyl-1-[2-(4-propylphenyl)ethynyl]benzene is CCCCc1ccc(C#Cc2ccc(C#Cc3ccc(CCC)cc3)c(CC)c2)cc1.
What is the InChIKey of 4-[2-(4-butylphenyl)ethynyl]-2-ethyl-1-[2-(4-propylphenyl)ethynyl]benzene?
The InChIKey is ABDWQGRQAOQGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32/c1-4-7-9-26-12-16-27(17-13-26)18-19-29-21-23-31(30(6-3)24-29)22-20-28-14-10-25(8-5-2)11-15-28/h10-17,21,23-24H,4-9H2,1-3H3.
What are the key properties of 4-[2-(4-butylphenyl)ethynyl]-2-ethyl-1-[2-(4-propylphenyl)ethynyl]benzene?
4-[2-(4-butylphenyl)ethynyl]-2-ethyl-1-[2-(4-propylphenyl)ethynyl]benzene has a molecular weight of 404.60 g/mol, XLogP of 7.34, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-butylphenyl)ethynyl]-2-ethyl-1-[2-(4-propylphenyl)ethynyl]benzene is sourced from PubChem (CID 101009972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).