2-[(E)-2-phenanthren-2-ylprop-1-enyl]-1-benzothiophene

C25H18S — CID 13409742

IUPAC2-[(E)-2-phenanthren-2-ylprop-1-enyl]-1-benzothiophene
SMILESC/C(=C\c1cc2ccccc2s1)c1ccc2c(ccc3ccccc32)c1
InChIInChI=1S/C25H18S/c1-17(14-22-16-21-7-3-5-9-25(21)26-22)19-12-13-24-20(15-19)11-10-18-6-2-4-8-23(18)24/h2-16H,1H3/b17-14+
InChIKeyZWLYKOQTDVWVGR-SAPNQHFASA-N
MW350.49 g/mol
LogP7.77
Rot. Bonds2

About 2-[(E)-2-phenanthren-2-ylprop-1-enyl]-1-benzothiophene

2-[(E)-2-phenanthren-2-ylprop-1-enyl]-1-benzothiophene (PubChem CID 13409742) has the molecular formula C25H18S and a molecular weight of 350.49 g/mol. Its IUPAC name is 2-[(E)-2-phenanthren-2-ylprop-1-enyl]-1-benzothiophene.

Molecular Properties

Compound Name2-[(E)-2-phenanthren-2-ylprop-1-enyl]-1-benzothiophene
PubChem CID13409742
Molecular FormulaC25H18S
Molecular Weight350.49 g/mol
Exact Mass350.11
IUPAC Name2-[(E)-2-phenanthren-2-ylprop-1-enyl]-1-benzothiophene
SMILESC/C(=C\c1cc2ccccc2s1)c1ccc2c(ccc3ccccc32)c1
InChIInChI=1S/C25H18S/c1-17(14-22-16-21-7-3-5-9-25(21)26-22)19-12-13-24-20(15-19)11-10-18-6-2-4-8-23(18)24/h2-16H,1H3/b17-14+
InChIKeyZWLYKOQTDVWVGR-SAPNQHFASA-N
XLogP7.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.49
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-phenanthren-2-ylprop-1-enyl]-1-benzothiophene?
The IUPAC name of 2-[(E)-2-phenanthren-2-ylprop-1-enyl]-1-benzothiophene (CID 13409742) is 2-[(E)-2-phenanthren-2-ylprop-1-enyl]-1-benzothiophene.
What is the SMILES notation for 2-[(E)-2-phenanthren-2-ylprop-1-enyl]-1-benzothiophene?
The canonical SMILES for 2-[(E)-2-phenanthren-2-ylprop-1-enyl]-1-benzothiophene is C/C(=C\c1cc2ccccc2s1)c1ccc2c(ccc3ccccc32)c1.
What is the InChIKey of 2-[(E)-2-phenanthren-2-ylprop-1-enyl]-1-benzothiophene?
The InChIKey is ZWLYKOQTDVWVGR-SAPNQHFASA-N. The full InChI is InChI=1S/C25H18S/c1-17(14-22-16-21-7-3-5-9-25(21)26-22)19-12-13-24-20(15-19)11-10-18-6-2-4-8-23(18)24/h2-16H,1H3/b17-14+.
What are the key properties of 2-[(E)-2-phenanthren-2-ylprop-1-enyl]-1-benzothiophene?
2-[(E)-2-phenanthren-2-ylprop-1-enyl]-1-benzothiophene has a molecular weight of 350.49 g/mol, XLogP of 7.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-phenanthren-2-ylprop-1-enyl]-1-benzothiophene is sourced from PubChem (CID 13409742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).