2-bromo-5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophene

C18H19BrS3 — CID 68917715

IUPAC2-bromo-5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophene
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(Br)s3)s2)s1
InChIInChI=1S/C18H19BrS3/c1-2-3-4-5-6-13-7-8-14(20-13)15-9-10-16(21-15)17-11-12-18(19)22-17/h7-12H,2-6H2,1H3
InChIKeySHDVROMCMPNBAV-UHFFFAOYSA-N
MW411.46 g/mol
LogP8.09
Rot. Bonds7

About 2-bromo-5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophene

2-bromo-5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophene (PubChem CID 68917715) has the molecular formula C18H19BrS3 and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-bromo-5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophene.

Molecular Properties

Compound Name2-bromo-5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophene
PubChem CID68917715
Molecular FormulaC18H19BrS3
Molecular Weight411.46 g/mol
Exact Mass409.98
IUPAC Name2-bromo-5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophene
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(Br)s3)s2)s1
InChIInChI=1S/C18H19BrS3/c1-2-3-4-5-6-13-7-8-14(20-13)15-9-10-16(21-15)17-11-12-18(19)22-17/h7-12H,2-6H2,1H3
InChIKeySHDVROMCMPNBAV-UHFFFAOYSA-N
XLogP8.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.46
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophene?
The IUPAC name of 2-bromo-5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophene (CID 68917715) is 2-bromo-5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophene.
What is the SMILES notation for 2-bromo-5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophene?
The canonical SMILES for 2-bromo-5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophene is CCCCCCc1ccc(-c2ccc(-c3ccc(Br)s3)s2)s1.
What is the InChIKey of 2-bromo-5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophene?
The InChIKey is SHDVROMCMPNBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrS3/c1-2-3-4-5-6-13-7-8-14(20-13)15-9-10-16(21-15)17-11-12-18(19)22-17/h7-12H,2-6H2,1H3.
What are the key properties of 2-bromo-5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophene?
2-bromo-5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophene has a molecular weight of 411.46 g/mol, XLogP of 8.09, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophene is sourced from PubChem (CID 68917715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).