2-[(E)-2-(4-tert-butylphenyl)ethenyl]-5-(5-iodothiophen-2-yl)thiophene

C20H19IS2 — CID 53330306

IUPAC2-[(E)-2-(4-tert-butylphenyl)ethenyl]-5-(5-iodothiophen-2-yl)thiophene
SMILESCC(C)(C)c1ccc(/C=C/c2ccc(-c3ccc(I)s3)s2)cc1
InChIInChI=1S/C20H19IS2/c1-20(2,3)15-7-4-14(5-8-15)6-9-16-10-11-17(22-16)18-12-13-19(21)23-18/h4-13H,1-3H3/b9-6+
InChIKeyQDENNYPVLPLQMS-RMKNXTFCSA-N
MW450.41 g/mol
LogP7.55
Rot. Bonds3

About 2-[(E)-2-(4-tert-butylphenyl)ethenyl]-5-(5-iodothiophen-2-yl)thiophene

2-[(E)-2-(4-tert-butylphenyl)ethenyl]-5-(5-iodothiophen-2-yl)thiophene (PubChem CID 53330306) has the molecular formula C20H19IS2 and a molecular weight of 450.41 g/mol. Its IUPAC name is 2-[(E)-2-(4-tert-butylphenyl)ethenyl]-5-(5-iodothiophen-2-yl)thiophene.

Molecular Properties

Compound Name2-[(E)-2-(4-tert-butylphenyl)ethenyl]-5-(5-iodothiophen-2-yl)thiophene
PubChem CID53330306
Molecular FormulaC20H19IS2
Molecular Weight450.41 g/mol
Exact Mass450.00
IUPAC Name2-[(E)-2-(4-tert-butylphenyl)ethenyl]-5-(5-iodothiophen-2-yl)thiophene
SMILESCC(C)(C)c1ccc(/C=C/c2ccc(-c3ccc(I)s3)s2)cc1
InChIInChI=1S/C20H19IS2/c1-20(2,3)15-7-4-14(5-8-15)6-9-16-10-11-17(22-16)18-12-13-19(21)23-18/h4-13H,1-3H3/b9-6+
InChIKeyQDENNYPVLPLQMS-RMKNXTFCSA-N
XLogP7.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.41
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-tert-butylphenyl)ethenyl]-5-(5-iodothiophen-2-yl)thiophene?
The IUPAC name of 2-[(E)-2-(4-tert-butylphenyl)ethenyl]-5-(5-iodothiophen-2-yl)thiophene (CID 53330306) is 2-[(E)-2-(4-tert-butylphenyl)ethenyl]-5-(5-iodothiophen-2-yl)thiophene.
What is the SMILES notation for 2-[(E)-2-(4-tert-butylphenyl)ethenyl]-5-(5-iodothiophen-2-yl)thiophene?
The canonical SMILES for 2-[(E)-2-(4-tert-butylphenyl)ethenyl]-5-(5-iodothiophen-2-yl)thiophene is CC(C)(C)c1ccc(/C=C/c2ccc(-c3ccc(I)s3)s2)cc1.
What is the InChIKey of 2-[(E)-2-(4-tert-butylphenyl)ethenyl]-5-(5-iodothiophen-2-yl)thiophene?
The InChIKey is QDENNYPVLPLQMS-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H19IS2/c1-20(2,3)15-7-4-14(5-8-15)6-9-16-10-11-17(22-16)18-12-13-19(21)23-18/h4-13H,1-3H3/b9-6+.
What are the key properties of 2-[(E)-2-(4-tert-butylphenyl)ethenyl]-5-(5-iodothiophen-2-yl)thiophene?
2-[(E)-2-(4-tert-butylphenyl)ethenyl]-5-(5-iodothiophen-2-yl)thiophene has a molecular weight of 450.41 g/mol, XLogP of 7.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-tert-butylphenyl)ethenyl]-5-(5-iodothiophen-2-yl)thiophene is sourced from PubChem (CID 53330306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).