2-[2-(4-butyl-2-ethylphenyl)ethynyl]-6-[2-(4-butylphenyl)-1,2-difluoroethenyl]naphthalene

C36H36F2 — CID 77411423

IUPAC2-[2-(4-butyl-2-ethylphenyl)ethynyl]-6-[2-(4-butylphenyl)-1,2-difluoroethenyl]naphthalene
SMILESCCCCc1ccc(C(F)=C(F)c2ccc3cc(C#Cc4ccc(CCCC)cc4CC)ccc3c2)cc1
InChIInChI=1S/C36H36F2/c1-4-7-9-26-11-18-31(19-12-26)35(37)36(38)34-22-21-32-24-28(15-20-33(32)25-34)14-17-30-16-13-27(10-8-5-2)23-29(30)6-3/h11-13,15-16,18-25H,4-10H2,1-3H3
InChIKeyYUDUVGSCOOFEQI-UHFFFAOYSA-N
MW506.68 g/mol
LogP10.25
Rot. Bonds9

About 2-[2-(4-butyl-2-ethylphenyl)ethynyl]-6-[2-(4-butylphenyl)-1,2-difluoroethenyl]naphthalene

2-[2-(4-butyl-2-ethylphenyl)ethynyl]-6-[2-(4-butylphenyl)-1,2-difluoroethenyl]naphthalene (PubChem CID 77411423) has the molecular formula C36H36F2 and a molecular weight of 506.68 g/mol. Its IUPAC name is 2-[2-(4-butyl-2-ethylphenyl)ethynyl]-6-[2-(4-butylphenyl)-1,2-difluoroethenyl]naphthalene.

Molecular Properties

Compound Name2-[2-(4-butyl-2-ethylphenyl)ethynyl]-6-[2-(4-butylphenyl)-1,2-difluoroethenyl]naphthalene
PubChem CID77411423
Molecular FormulaC36H36F2
Molecular Weight506.68 g/mol
Exact Mass506.28
IUPAC Name2-[2-(4-butyl-2-ethylphenyl)ethynyl]-6-[2-(4-butylphenyl)-1,2-difluoroethenyl]naphthalene
SMILESCCCCc1ccc(C(F)=C(F)c2ccc3cc(C#Cc4ccc(CCCC)cc4CC)ccc3c2)cc1
InChIInChI=1S/C36H36F2/c1-4-7-9-26-11-18-31(19-12-26)35(37)36(38)34-22-21-32-24-28(15-20-33(32)25-34)14-17-30-16-13-27(10-8-5-2)23-29(30)6-3/h11-13,15-16,18-25H,4-10H2,1-3H3
InChIKeyYUDUVGSCOOFEQI-UHFFFAOYSA-N
XLogP10.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.68
LogP ≤ 510.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-(4-butylphenyl)-1,2-difluoroethenyl]-1-[2-(4-butylphenyl)ethynyl]-2-ethylbenzene
CID 122435256
1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(4-propylphenyl)ethenyl]-2-ethylbenzene
CID 122420807
1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(4-methylphenyl)ethenyl]-2-ethylbenzene
CID 161041232
4-[2-(4-butylphenyl)ethynyl]-2-ethyl-1-[2-(4-propylphenyl)ethynyl]benzene
CID 101009972
2-[1,2-difluoro-2-(4-propylphenyl)ethenyl]-6-pentylnaphthalene
CID 139862213
2-butyl-6-[2-(4-propylphenyl)ethynyl]naphthalene
CID 19912364
2-butyl-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 19912701
5-butyl-2-[2-[3-ethyl-4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluorobenzene
CID 170900221
4-[2-[2-ethyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 101015043
1,4-bis[2-(4-butyl-2-ethylphenyl)ethynyl]naphthalene
CID 123820395
2-ethyl-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 19912588
1,4-bis[2-[2,5-diethyl-4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-diethylbenzene
CID 101365692

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-butyl-2-ethylphenyl)ethynyl]-6-[2-(4-butylphenyl)-1,2-difluoroethenyl]naphthalene?
The IUPAC name of 2-[2-(4-butyl-2-ethylphenyl)ethynyl]-6-[2-(4-butylphenyl)-1,2-difluoroethenyl]naphthalene (CID 77411423) is 2-[2-(4-butyl-2-ethylphenyl)ethynyl]-6-[2-(4-butylphenyl)-1,2-difluoroethenyl]naphthalene.
What is the SMILES notation for 2-[2-(4-butyl-2-ethylphenyl)ethynyl]-6-[2-(4-butylphenyl)-1,2-difluoroethenyl]naphthalene?
The canonical SMILES for 2-[2-(4-butyl-2-ethylphenyl)ethynyl]-6-[2-(4-butylphenyl)-1,2-difluoroethenyl]naphthalene is CCCCc1ccc(C(F)=C(F)c2ccc3cc(C#Cc4ccc(CCCC)cc4CC)ccc3c2)cc1.
What is the InChIKey of 2-[2-(4-butyl-2-ethylphenyl)ethynyl]-6-[2-(4-butylphenyl)-1,2-difluoroethenyl]naphthalene?
The InChIKey is YUDUVGSCOOFEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F2/c1-4-7-9-26-11-18-31(19-12-26)35(37)36(38)34-22-21-32-24-28(15-20-33(32)25-34)14-17-30-16-13-27(10-8-5-2)23-29(30)6-3/h11-13,15-16,18-25H,4-10H2,1-3H3.
What are the key properties of 2-[2-(4-butyl-2-ethylphenyl)ethynyl]-6-[2-(4-butylphenyl)-1,2-difluoroethenyl]naphthalene?
2-[2-(4-butyl-2-ethylphenyl)ethynyl]-6-[2-(4-butylphenyl)-1,2-difluoroethenyl]naphthalene has a molecular weight of 506.68 g/mol, XLogP of 10.25, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-butyl-2-ethylphenyl)ethynyl]-6-[2-(4-butylphenyl)-1,2-difluoroethenyl]naphthalene is sourced from PubChem (CID 77411423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).