1-hexyl-2,3-bis(2-phenylethynyl)benzene

C28H26 — CID 101034716

IUPAC1-hexyl-2,3-bis(2-phenylethynyl)benzene
SMILESCCCCCCc1cccc(C#Cc2ccccc2)c1C#Cc1ccccc1
InChIInChI=1S/C28H26/c1-2-3-4-11-17-26-18-12-19-27(22-20-24-13-7-5-8-14-24)28(26)23-21-25-15-9-6-10-16-25/h5-10,12-16,18-19H,2-4,11,17H2,1H3
InChIKeyOPEARALCZYSBCV-UHFFFAOYSA-N
MW362.52 g/mol
LogP6.61
Rot. Bonds5

About 1-hexyl-2,3-bis(2-phenylethynyl)benzene

1-hexyl-2,3-bis(2-phenylethynyl)benzene (PubChem CID 101034716) has the molecular formula C28H26 and a molecular weight of 362.52 g/mol. Its IUPAC name is 1-hexyl-2,3-bis(2-phenylethynyl)benzene.

Molecular Properties

Compound Name1-hexyl-2,3-bis(2-phenylethynyl)benzene
PubChem CID101034716
Molecular FormulaC28H26
Molecular Weight362.52 g/mol
Exact Mass362.20
IUPAC Name1-hexyl-2,3-bis(2-phenylethynyl)benzene
SMILESCCCCCCc1cccc(C#Cc2ccccc2)c1C#Cc1ccccc1
InChIInChI=1S/C28H26/c1-2-3-4-11-17-26-18-12-19-27(22-20-24-13-7-5-8-14-24)28(26)23-21-25-15-9-6-10-16-25/h5-10,12-16,18-19H,2-4,11,17H2,1H3
InChIKeyOPEARALCZYSBCV-UHFFFAOYSA-N
XLogP6.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.52
LogP ≤ 56.61
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-3-phenyl-2-(2-phenylethynyl)benzene
CID 101034679
1-nonyl-2-pentylbenzene
CID 54050070
1-dodecyl-2-hexylbenzene
CID 19371073
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1,2-di(undecyl)benzene
CID 3019479
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513
1,2-dihexylbenzene;hydrate
CID 172833093
1-[9,10-bis(2-phenylethynyl)anthracen-1-yl]octan-2-amine
CID 161311043
1,4-bis[2-[4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-dipentylbenzene
CID 101400552
1,2,3-tributyl-4-(2-phenylethynyl)benzene
CID 151511337
5-ethyl-1,3-difluoro-2-[2-(2-pentylphenyl)ethynyl]benzene
CID 175574830

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2,3-bis(2-phenylethynyl)benzene?
The IUPAC name of 1-hexyl-2,3-bis(2-phenylethynyl)benzene (CID 101034716) is 1-hexyl-2,3-bis(2-phenylethynyl)benzene.
What is the SMILES notation for 1-hexyl-2,3-bis(2-phenylethynyl)benzene?
The canonical SMILES for 1-hexyl-2,3-bis(2-phenylethynyl)benzene is CCCCCCc1cccc(C#Cc2ccccc2)c1C#Cc1ccccc1.
What is the InChIKey of 1-hexyl-2,3-bis(2-phenylethynyl)benzene?
The InChIKey is OPEARALCZYSBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26/c1-2-3-4-11-17-26-18-12-19-27(22-20-24-13-7-5-8-14-24)28(26)23-21-25-15-9-6-10-16-25/h5-10,12-16,18-19H,2-4,11,17H2,1H3.
What are the key properties of 1-hexyl-2,3-bis(2-phenylethynyl)benzene?
1-hexyl-2,3-bis(2-phenylethynyl)benzene has a molecular weight of 362.52 g/mol, XLogP of 6.61, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2,3-bis(2-phenylethynyl)benzene is sourced from PubChem (CID 101034716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).