2-(1-adamantyl)-5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]thiophene

C22H21BrS3 — CID 123890729

IUPAC2-(1-adamantyl)-5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]thiophene
SMILESBrc1ccc(-c2ccc(-c3ccc(C45CC6CC(CC(C6)C4)C5)s3)s2)s1
InChIInChI=1S/C22H21BrS3/c23-21-6-4-19(26-21)17-2-1-16(24-17)18-3-5-20(25-18)22-10-13-7-14(11-22)9-15(8-13)12-22/h1-6,13-15H,7-12H2
InChIKeyWWKYRIKZKDFCKH-UHFFFAOYSA-N
MW461.52 g/mol
LogP8.44
Rot. Bonds3

About 2-(1-adamantyl)-5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]thiophene

2-(1-adamantyl)-5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]thiophene (PubChem CID 123890729) has the molecular formula C22H21BrS3 and a molecular weight of 461.52 g/mol. Its IUPAC name is 2-(1-adamantyl)-5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]thiophene.

Molecular Properties

Compound Name2-(1-adamantyl)-5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]thiophene
PubChem CID123890729
Molecular FormulaC22H21BrS3
Molecular Weight461.52 g/mol
Exact Mass460.00
IUPAC Name2-(1-adamantyl)-5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]thiophene
SMILESBrc1ccc(-c2ccc(-c3ccc(C45CC6CC(CC(C6)C4)C5)s3)s2)s1
InChIInChI=1S/C22H21BrS3/c23-21-6-4-19(26-21)17-2-1-16(24-17)18-3-5-20(25-18)22-10-13-7-14(11-22)9-15(8-13)12-22/h1-6,13-15H,7-12H2
InChIKeyWWKYRIKZKDFCKH-UHFFFAOYSA-N
XLogP8.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]thiophene?
The IUPAC name of 2-(1-adamantyl)-5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]thiophene (CID 123890729) is 2-(1-adamantyl)-5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]thiophene.
What is the SMILES notation for 2-(1-adamantyl)-5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]thiophene?
The canonical SMILES for 2-(1-adamantyl)-5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]thiophene is Brc1ccc(-c2ccc(-c3ccc(C45CC6CC(CC(C6)C4)C5)s3)s2)s1.
What is the InChIKey of 2-(1-adamantyl)-5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]thiophene?
The InChIKey is WWKYRIKZKDFCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrS3/c23-21-6-4-19(26-21)17-2-1-16(24-17)18-3-5-20(25-18)22-10-13-7-14(11-22)9-15(8-13)12-22/h1-6,13-15H,7-12H2.
What are the key properties of 2-(1-adamantyl)-5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]thiophene?
2-(1-adamantyl)-5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]thiophene has a molecular weight of 461.52 g/mol, XLogP of 8.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]thiophene is sourced from PubChem (CID 123890729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).