2-bromo-5-[5-[5-[5-[5-(5-bromo-4-hexylthiophen-2-yl)-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]-3-hexylthiophene

C48H60Br2S6 — CID 102588392

About 2-bromo-5-[5-[5-[5-[5-(5-bromo-4-hexylthiophen-2-yl)-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]-3-hexylthiophene

2-bromo-5-[5-[5-[5-[5-(5-bromo-4-hexylthiophen-2-yl)-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]-3-hexylthiophene (PubChem CID 102588392) has the molecular formula C48H60Br2S6 and a molecular weight of 989.22 g/mol. Its IUPAC name is 2-bromo-5-[5-[5-[5-[5-(5-bromo-4-hexylthiophen-2-yl)-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]-3-hexylthiophene.

Molecular Properties

• Compound Name: 2-bromo-5-[5-[5-[5-[5-(5-bromo-4-hexylthiophen-2-yl)-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]-3-hexylthiophene
• PubChem CID: 102588392
• Molecular Formula: C48H60Br2S6
• Molecular Weight: 989.22 g/mol
• Exact Mass: 986.14
• IUPAC Name: 2-bromo-5-[5-[5-[5-[5-(5-bromo-4-hexylthiophen-2-yl)-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]-3-hexylthiophene
• SMILES: CCCCCCc1cc(-c2cc(CCCCCC)c(-c3ccc(-c4ccc(-c5sc(-c6cc(CCCCCC)c(Br)s6)cc5CCCCCC)s4)s3)s2)sc1Br
• InChI: InChI=1S/C48H60Br2S6/c1-5-9-13-17-21-33-29-41(43-31-35(47(49)55-43)23-19-15-11-7-3)53-45(33)39-27-25-37(51-39)38-26-28-40(52-38)46-34(22-18-14-10-6-2)30-42(54-46)44-32-36(48(50)56-44)24-20-16-12-8-4/h25-32H,5-24H2,1-4H3
• InChIKey: MSTUHIAGBRLGER-UHFFFAOYSA-N
• XLogP: 20.41
• TPSA: 0.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 25
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	989.22
LogP ≤ 5	20.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[5-[5-[5-[5-(5-bromo-4-hexylthiophen-2-yl)-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]-3-hexylthiophene?

The IUPAC name of 2-bromo-5-[5-[5-[5-[5-(5-bromo-4-hexylthiophen-2-yl)-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]-3-hexylthiophene (CID 102588392) is 2-bromo-5-[5-[5-[5-[5-(5-bromo-4-hexylthiophen-2-yl)-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]-3-hexylthiophene.

What is the SMILES notation for 2-bromo-5-[5-[5-[5-[5-(5-bromo-4-hexylthiophen-2-yl)-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]-3-hexylthiophene?

The canonical SMILES for 2-bromo-5-[5-[5-[5-[5-(5-bromo-4-hexylthiophen-2-yl)-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]-3-hexylthiophene is CCCCCCc1cc(-c2cc(CCCCCC)c(-c3ccc(-c4ccc(-c5sc(-c6cc(CCCCCC)c(Br)s6)cc5CCCCCC)s4)s3)s2)sc1Br.

What is the InChIKey of 2-bromo-5-[5-[5-[5-[5-(5-bromo-4-hexylthiophen-2-yl)-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]-3-hexylthiophene?

The InChIKey is MSTUHIAGBRLGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H60Br2S6/c1-5-9-13-17-21-33-29-41(43-31-35(47(49)55-43)23-19-15-11-7-3)53-45(33)39-27-25-37(51-39)38-26-28-40(52-38)46-34(22-18-14-10-6-2)30-42(54-46)44-32-36(48(50)56-44)24-20-16-12-8-4/h25-32H,5-24H2,1-4H3.

What are the key properties of 2-bromo-5-[5-[5-[5-[5-(5-bromo-4-hexylthiophen-2-yl)-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]-3-hexylthiophene?

2-bromo-5-[5-[5-[5-[5-(5-bromo-4-hexylthiophen-2-yl)-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]-3-hexylthiophene has a molecular weight of 989.22 g/mol, XLogP of 20.41, 25 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-5-[5-[5-[5-[5-(5-bromo-4-hexylthiophen-2-yl)-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]-3-hexylthiophene is sourced from PubChem (CID 102588392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).