1-tert-butyl-4-[2-[2-[(E)-1-phenylprop-1-en-2-yl]phenyl]ethynyl]benzene

C27H26 — CID 153341617

IUPAC1-tert-butyl-4-[2-[2-[(E)-1-phenylprop-1-en-2-yl]phenyl]ethynyl]benzene
SMILESC/C(=C\c1ccccc1)c1ccccc1C#Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H26/c1-21(20-23-10-6-5-7-11-23)26-13-9-8-12-24(26)17-14-22-15-18-25(19-16-22)27(2,3)4/h5-13,15-16,18-20H,1-4H3/b21-20+
InChIKeyQNUJWYNHXXZHNZ-QZQOTICOSA-N
MW350.50 g/mol
LogP6.94
Rot. Bonds2

About 1-tert-butyl-4-[2-[2-[(E)-1-phenylprop-1-en-2-yl]phenyl]ethynyl]benzene

1-tert-butyl-4-[2-[2-[(E)-1-phenylprop-1-en-2-yl]phenyl]ethynyl]benzene (PubChem CID 153341617) has the molecular formula C27H26 and a molecular weight of 350.50 g/mol. Its IUPAC name is 1-tert-butyl-4-[2-[2-[(E)-1-phenylprop-1-en-2-yl]phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-tert-butyl-4-[2-[2-[(E)-1-phenylprop-1-en-2-yl]phenyl]ethynyl]benzene
PubChem CID153341617
Molecular FormulaC27H26
Molecular Weight350.50 g/mol
Exact Mass350.20
IUPAC Name1-tert-butyl-4-[2-[2-[(E)-1-phenylprop-1-en-2-yl]phenyl]ethynyl]benzene
SMILESC/C(=C\c1ccccc1)c1ccccc1C#Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H26/c1-21(20-23-10-6-5-7-11-23)26-13-9-8-12-24(26)17-14-22-15-18-25(19-16-22)27(2,3)4/h5-13,15-16,18-20H,1-4H3/b21-20+
InChIKeyQNUJWYNHXXZHNZ-QZQOTICOSA-N
XLogP6.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.50
LogP ≤ 56.94
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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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[2-[2-[(E)-1-phenylprop-1-en-2-yl]phenyl]ethynyl]benzene?
The IUPAC name of 1-tert-butyl-4-[2-[2-[(E)-1-phenylprop-1-en-2-yl]phenyl]ethynyl]benzene (CID 153341617) is 1-tert-butyl-4-[2-[2-[(E)-1-phenylprop-1-en-2-yl]phenyl]ethynyl]benzene.
What is the SMILES notation for 1-tert-butyl-4-[2-[2-[(E)-1-phenylprop-1-en-2-yl]phenyl]ethynyl]benzene?
The canonical SMILES for 1-tert-butyl-4-[2-[2-[(E)-1-phenylprop-1-en-2-yl]phenyl]ethynyl]benzene is C/C(=C\c1ccccc1)c1ccccc1C#Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-4-[2-[2-[(E)-1-phenylprop-1-en-2-yl]phenyl]ethynyl]benzene?
The InChIKey is QNUJWYNHXXZHNZ-QZQOTICOSA-N. The full InChI is InChI=1S/C27H26/c1-21(20-23-10-6-5-7-11-23)26-13-9-8-12-24(26)17-14-22-15-18-25(19-16-22)27(2,3)4/h5-13,15-16,18-20H,1-4H3/b21-20+.
What are the key properties of 1-tert-butyl-4-[2-[2-[(E)-1-phenylprop-1-en-2-yl]phenyl]ethynyl]benzene?
1-tert-butyl-4-[2-[2-[(E)-1-phenylprop-1-en-2-yl]phenyl]ethynyl]benzene has a molecular weight of 350.50 g/mol, XLogP of 6.94, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[2-[2-[(E)-1-phenylprop-1-en-2-yl]phenyl]ethynyl]benzene is sourced from PubChem (CID 153341617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).