1,4-bis[2-(4-butyl-2-ethylphenyl)ethynyl]naphthalene

C38H40 — CID 123820395

IUPAC1,4-bis[2-(4-butyl-2-ethylphenyl)ethynyl]naphthalene
SMILESCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(CCCC)cc3CC)c3ccccc23)c(CC)c1
InChIInChI=1S/C38H40/c1-5-9-13-29-17-19-33(31(7-3)27-29)21-23-35-25-26-36(38-16-12-11-15-37(35)38)24-22-34-20-18-30(14-10-6-2)28-32(34)8-4/h11-12,15-20,25-28H,5-10,13-14H2,1-4H3
InChIKeySRTZAWREKJEASI-UHFFFAOYSA-N
MW496.74 g/mol
LogP9.45
Rot. Bonds8

About 1,4-bis[2-(4-butyl-2-ethylphenyl)ethynyl]naphthalene

1,4-bis[2-(4-butyl-2-ethylphenyl)ethynyl]naphthalene (PubChem CID 123820395) has the molecular formula C38H40 and a molecular weight of 496.74 g/mol. Its IUPAC name is 1,4-bis[2-(4-butyl-2-ethylphenyl)ethynyl]naphthalene.

Molecular Properties

Compound Name1,4-bis[2-(4-butyl-2-ethylphenyl)ethynyl]naphthalene
PubChem CID123820395
Molecular FormulaC38H40
Molecular Weight496.74 g/mol
Exact Mass496.31
IUPAC Name1,4-bis[2-(4-butyl-2-ethylphenyl)ethynyl]naphthalene
SMILESCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(CCCC)cc3CC)c3ccccc23)c(CC)c1
InChIInChI=1S/C38H40/c1-5-9-13-29-17-19-33(31(7-3)27-29)21-23-35-25-26-36(38-16-12-11-15-37(35)38)24-22-34-20-18-30(14-10-6-2)28-32(34)8-4/h11-12,15-20,25-28H,5-10,13-14H2,1-4H3
InChIKeySRTZAWREKJEASI-UHFFFAOYSA-N
XLogP9.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.74
LogP ≤ 59.45
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-(4-butylphenyl)ethynyl]-2-ethyl-1-[2-(4-propylphenyl)ethynyl]benzene
CID 101009972
[5-hexyl-2-(2-phenylethynyl)phenyl]methanol
CID 101034696
2-[2-(4-butyl-2-ethylphenyl)ethynyl]-6-[2-(4-butylphenyl)-1,2-difluoroethenyl]naphthalene
CID 77411423
5-[2-(4-butyl-2-fluorophenyl)ethynyl]-1-fluoronaphthalene-2-carbonitrile
CID 139817624
4-[(E)-2-(4-butylphenyl)-1,2-difluoroethenyl]-1-[2-(4-butylphenyl)ethynyl]-2-ethylbenzene
CID 122435256
1,4-bis[2-(4-butylphenyl)ethynyl]-2-methylnaphthalene
CID 123720306
4-[2-[2-ethyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 101015043
1,4-bis[2-[2,5-diethyl-4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-diethylbenzene
CID 101365692
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
2-[2-(4-butyl-2-ethylphenyl)ethynyl]-3-fluoro-5-isothiocyanatopyridine
CID 171432912
2-[2-(4-butyl-2-ethylphenyl)ethynyl]-3-chloro-5-isothiocyanatopyridine
CID 164525842

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[2-(4-butyl-2-ethylphenyl)ethynyl]naphthalene?
The IUPAC name of 1,4-bis[2-(4-butyl-2-ethylphenyl)ethynyl]naphthalene (CID 123820395) is 1,4-bis[2-(4-butyl-2-ethylphenyl)ethynyl]naphthalene.
What is the SMILES notation for 1,4-bis[2-(4-butyl-2-ethylphenyl)ethynyl]naphthalene?
The canonical SMILES for 1,4-bis[2-(4-butyl-2-ethylphenyl)ethynyl]naphthalene is CCCCc1ccc(C#Cc2ccc(C#Cc3ccc(CCCC)cc3CC)c3ccccc23)c(CC)c1.
What is the InChIKey of 1,4-bis[2-(4-butyl-2-ethylphenyl)ethynyl]naphthalene?
The InChIKey is SRTZAWREKJEASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40/c1-5-9-13-29-17-19-33(31(7-3)27-29)21-23-35-25-26-36(38-16-12-11-15-37(35)38)24-22-34-20-18-30(14-10-6-2)28-32(34)8-4/h11-12,15-20,25-28H,5-10,13-14H2,1-4H3.
What are the key properties of 1,4-bis[2-(4-butyl-2-ethylphenyl)ethynyl]naphthalene?
1,4-bis[2-(4-butyl-2-ethylphenyl)ethynyl]naphthalene has a molecular weight of 496.74 g/mol, XLogP of 9.45, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[2-(4-butyl-2-ethylphenyl)ethynyl]naphthalene is sourced from PubChem (CID 123820395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).