1-hexyl-3-phenyl-2-(2-phenylethynyl)benzene

C26H26 — CID 101034679

IUPAC1-hexyl-3-phenyl-2-(2-phenylethynyl)benzene
SMILESCCCCCCc1cccc(-c2ccccc2)c1C#Cc1ccccc1
InChIInChI=1S/C26H26/c1-2-3-4-9-15-24-18-12-19-25(23-16-10-6-11-17-23)26(24)21-20-22-13-7-5-8-14-22/h5-8,10-14,16-19H,2-4,9,15H2,1H3
InChIKeyKEUGITBQFXGBOZ-UHFFFAOYSA-N
MW338.49 g/mol
LogP6.88
Rot. Bonds6

About 1-hexyl-3-phenyl-2-(2-phenylethynyl)benzene

1-hexyl-3-phenyl-2-(2-phenylethynyl)benzene (PubChem CID 101034679) has the molecular formula C26H26 and a molecular weight of 338.49 g/mol. Its IUPAC name is 1-hexyl-3-phenyl-2-(2-phenylethynyl)benzene.

Molecular Properties

Compound Name1-hexyl-3-phenyl-2-(2-phenylethynyl)benzene
PubChem CID101034679
Molecular FormulaC26H26
Molecular Weight338.49 g/mol
Exact Mass338.20
IUPAC Name1-hexyl-3-phenyl-2-(2-phenylethynyl)benzene
SMILESCCCCCCc1cccc(-c2ccccc2)c1C#Cc1ccccc1
InChIInChI=1S/C26H26/c1-2-3-4-9-15-24-18-12-19-25(23-16-10-6-11-17-23)26(24)21-20-22-13-7-5-8-14-22/h5-8,10-14,16-19H,2-4,9,15H2,1H3
InChIKeyKEUGITBQFXGBOZ-UHFFFAOYSA-N
XLogP6.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.49
LogP ≤ 56.88
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

1-hexyl-2,3-bis(2-phenylethynyl)benzene
CID 101034716
1-hexyl-2,3-diphenylbenzene
CID 54065322
(2-octyl-6-phenylphenyl)methanamine;hydrochloride
CID 118513340
gold;1-pentyl-2-phenylbenzene
CID 174945702
1,2-di(nonyl)-3-phenylbenzene;phosphonous acid
CID 70527839
carbonic acid;1-hexyl-2-phenylbenzene
CID 67180533
formonitrile;1-pentyl-2-phenylbenzene
CID 67877805
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513
acetic acid;1-hexyl-2-phenylbenzene
CID 155168340
1-hexyl-4-(2-phenylphenyl)benzene;sulfane
CID 158588704
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-phenyl-2-(2-phenylethynyl)benzene?
The IUPAC name of 1-hexyl-3-phenyl-2-(2-phenylethynyl)benzene (CID 101034679) is 1-hexyl-3-phenyl-2-(2-phenylethynyl)benzene.
What is the SMILES notation for 1-hexyl-3-phenyl-2-(2-phenylethynyl)benzene?
The canonical SMILES for 1-hexyl-3-phenyl-2-(2-phenylethynyl)benzene is CCCCCCc1cccc(-c2ccccc2)c1C#Cc1ccccc1.
What is the InChIKey of 1-hexyl-3-phenyl-2-(2-phenylethynyl)benzene?
The InChIKey is KEUGITBQFXGBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26/c1-2-3-4-9-15-24-18-12-19-25(23-16-10-6-11-17-23)26(24)21-20-22-13-7-5-8-14-22/h5-8,10-14,16-19H,2-4,9,15H2,1H3.
What are the key properties of 1-hexyl-3-phenyl-2-(2-phenylethynyl)benzene?
1-hexyl-3-phenyl-2-(2-phenylethynyl)benzene has a molecular weight of 338.49 g/mol, XLogP of 6.88, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-phenyl-2-(2-phenylethynyl)benzene is sourced from PubChem (CID 101034679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).