2-[2-(9,10-dipentylanthracen-2-yl)-2,3-dihydrothiophen-5-yl]-5-naphthalen-1-ylthiophene

C42H42S2 — CID 121486533

About 2-[2-(9,10-dipentylanthracen-2-yl)-2,3-dihydrothiophen-5-yl]-5-naphthalen-1-ylthiophene

2-[2-(9,10-dipentylanthracen-2-yl)-2,3-dihydrothiophen-5-yl]-5-naphthalen-1-ylthiophene (PubChem CID 121486533) has the molecular formula C42H42S2 and a molecular weight of 610.93 g/mol. Its IUPAC name is 2-[2-(9,10-dipentylanthracen-2-yl)-2,3-dihydrothiophen-5-yl]-5-naphthalen-1-ylthiophene.

Molecular Properties

• Compound Name: 2-[2-(9,10-dipentylanthracen-2-yl)-2,3-dihydrothiophen-5-yl]-5-naphthalen-1-ylthiophene
• PubChem CID: 121486533
• Molecular Formula: C42H42S2
• Molecular Weight: 610.93 g/mol
• Exact Mass: 610.27
• IUPAC Name: 2-[2-(9,10-dipentylanthracen-2-yl)-2,3-dihydrothiophen-5-yl]-5-naphthalen-1-ylthiophene
• SMILES: CCCCCc1c2ccccc2c(CCCCC)c2cc(C3CC=C(c4ccc(-c5cccc6ccccc56)s4)S3)ccc12
• InChI: InChI=1S/C42H42S2/c1-3-5-7-17-34-32-19-11-12-20-33(32)35(18-8-6-4-2)38-28-30(22-23-36(34)38)39-24-26-41(43-39)42-27-25-40(44-42)37-21-13-15-29-14-9-10-16-31(29)37/h9-16,19-23,25-28,39H,3-8,17-18,24H2,1-2H3
• InChIKey: BZOLRPUJEVIMSZ-UHFFFAOYSA-N
• XLogP: 13.56
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.93
LogP ≤ 5	13.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(9,10-dipentylanthracen-2-yl)-2,3-dihydrothiophen-5-yl]-5-naphthalen-1-ylthiophene?

The IUPAC name of 2-[2-(9,10-dipentylanthracen-2-yl)-2,3-dihydrothiophen-5-yl]-5-naphthalen-1-ylthiophene (CID 121486533) is 2-[2-(9,10-dipentylanthracen-2-yl)-2,3-dihydrothiophen-5-yl]-5-naphthalen-1-ylthiophene.

What is the SMILES notation for 2-[2-(9,10-dipentylanthracen-2-yl)-2,3-dihydrothiophen-5-yl]-5-naphthalen-1-ylthiophene?

The canonical SMILES for 2-[2-(9,10-dipentylanthracen-2-yl)-2,3-dihydrothiophen-5-yl]-5-naphthalen-1-ylthiophene is CCCCCc1c2ccccc2c(CCCCC)c2cc(C3CC=C(c4ccc(-c5cccc6ccccc56)s4)S3)ccc12.

What is the InChIKey of 2-[2-(9,10-dipentylanthracen-2-yl)-2,3-dihydrothiophen-5-yl]-5-naphthalen-1-ylthiophene?

The InChIKey is BZOLRPUJEVIMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42S2/c1-3-5-7-17-34-32-19-11-12-20-33(32)35(18-8-6-4-2)38-28-30(22-23-36(34)38)39-24-26-41(43-39)42-27-25-40(44-42)37-21-13-15-29-14-9-10-16-31(29)37/h9-16,19-23,25-28,39H,3-8,17-18,24H2,1-2H3.

What are the key properties of 2-[2-(9,10-dipentylanthracen-2-yl)-2,3-dihydrothiophen-5-yl]-5-naphthalen-1-ylthiophene?

2-[2-(9,10-dipentylanthracen-2-yl)-2,3-dihydrothiophen-5-yl]-5-naphthalen-1-ylthiophene has a molecular weight of 610.93 g/mol, XLogP of 13.56, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(9,10-dipentylanthracen-2-yl)-2,3-dihydrothiophen-5-yl]-5-naphthalen-1-ylthiophene is sourced from PubChem (CID 121486533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).