1,2,3-tributyl-4-(2-phenylethynyl)benzene

C26H34 — CID 151511337

IUPAC1,2,3-tributyl-4-(2-phenylethynyl)benzene
SMILESCCCCc1ccc(C#Cc2ccccc2)c(CCCC)c1CCCC
InChIInChI=1S/C26H34/c1-4-7-15-23-20-21-24(19-18-22-13-11-10-12-14-22)26(17-9-6-3)25(23)16-8-5-2/h10-14,20-21H,4-9,15-17H2,1-3H3
InChIKeyPSNNWAUXDWDPLB-UHFFFAOYSA-N
MW346.56 g/mol
LogP7.11
Rot. Bonds9

About 1,2,3-tributyl-4-(2-phenylethynyl)benzene

1,2,3-tributyl-4-(2-phenylethynyl)benzene (PubChem CID 151511337) has the molecular formula C26H34 and a molecular weight of 346.56 g/mol. Its IUPAC name is 1,2,3-tributyl-4-(2-phenylethynyl)benzene.

Molecular Properties

Compound Name1,2,3-tributyl-4-(2-phenylethynyl)benzene
PubChem CID151511337
Molecular FormulaC26H34
Molecular Weight346.56 g/mol
Exact Mass346.27
IUPAC Name1,2,3-tributyl-4-(2-phenylethynyl)benzene
SMILESCCCCc1ccc(C#Cc2ccccc2)c(CCCC)c1CCCC
InChIInChI=1S/C26H34/c1-4-7-15-23-20-21-24(19-18-22-13-11-10-12-14-22)26(17-9-6-3)25(23)16-8-5-2/h10-14,20-21H,4-9,15-17H2,1-3H3
InChIKeyPSNNWAUXDWDPLB-UHFFFAOYSA-N
XLogP7.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.56
LogP ≤ 57.11
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

1,2,3,4-tetrabutylbenzene
CID 11220391
1,4-dibutyl-2-iodo-5-(2-phenylethynyl)benzene
CID 86211963
1-hexyl-2,3-bis(2-phenylethynyl)benzene
CID 101034716
1-butyl-3-(2-phenylethynyl)benzene
CID 139636204
3-benzyl-1,2-dibutyl-4-methoxybenzene
CID 70537049
4-[2-(2-butylphenyl)ethynyl]-2-methyl-1-prop-1-ynylbenzene
CID 141432591
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513
1,2,3-tributylbenzene;hydrate
CID 172716323
(2,3-dibutylphenyl)phosphane
CID 19901991
1-hexyl-3-phenyl-2-(2-phenylethynyl)benzene
CID 101034679
1,2-dibutylnaphthalene;naphthalene
CID 157292740
[5-hexyl-2-(2-phenylethynyl)phenyl]methanol
CID 101034696

Frequently Asked Questions

What is the IUPAC name of 1,2,3-tributyl-4-(2-phenylethynyl)benzene?
The IUPAC name of 1,2,3-tributyl-4-(2-phenylethynyl)benzene (CID 151511337) is 1,2,3-tributyl-4-(2-phenylethynyl)benzene.
What is the SMILES notation for 1,2,3-tributyl-4-(2-phenylethynyl)benzene?
The canonical SMILES for 1,2,3-tributyl-4-(2-phenylethynyl)benzene is CCCCc1ccc(C#Cc2ccccc2)c(CCCC)c1CCCC.
What is the InChIKey of 1,2,3-tributyl-4-(2-phenylethynyl)benzene?
The InChIKey is PSNNWAUXDWDPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34/c1-4-7-15-23-20-21-24(19-18-22-13-11-10-12-14-22)26(17-9-6-3)25(23)16-8-5-2/h10-14,20-21H,4-9,15-17H2,1-3H3.
What are the key properties of 1,2,3-tributyl-4-(2-phenylethynyl)benzene?
1,2,3-tributyl-4-(2-phenylethynyl)benzene has a molecular weight of 346.56 g/mol, XLogP of 7.11, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-tributyl-4-(2-phenylethynyl)benzene is sourced from PubChem (CID 151511337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).