2-[9,9-dihexyl-7-[5-(4-methoxyphenyl)thiophen-2-yl]fluoren-2-yl]-5-[5-(4-methoxyphenyl)thiophen-2-yl]thiophene

C51H52O2S3 — CID 137380526

About 2-[9,9-dihexyl-7-[5-(4-methoxyphenyl)thiophen-2-yl]fluoren-2-yl]-5-[5-(4-methoxyphenyl)thiophen-2-yl]thiophene

2-[9,9-dihexyl-7-[5-(4-methoxyphenyl)thiophen-2-yl]fluoren-2-yl]-5-[5-(4-methoxyphenyl)thiophen-2-yl]thiophene (PubChem CID 137380526) has the molecular formula C51H52O2S3 and a molecular weight of 793.18 g/mol. Its IUPAC name is 2-[9,9-dihexyl-7-[5-(4-methoxyphenyl)thiophen-2-yl]fluoren-2-yl]-5-[5-(4-methoxyphenyl)thiophen-2-yl]thiophene.

Molecular Properties

• Compound Name: 2-[9,9-dihexyl-7-[5-(4-methoxyphenyl)thiophen-2-yl]fluoren-2-yl]-5-[5-(4-methoxyphenyl)thiophen-2-yl]thiophene
• PubChem CID: 137380526
• Molecular Formula: C51H52O2S3
• Molecular Weight: 793.18 g/mol
• Exact Mass: 792.31
• IUPAC Name: 2-[9,9-dihexyl-7-[5-(4-methoxyphenyl)thiophen-2-yl]fluoren-2-yl]-5-[5-(4-methoxyphenyl)thiophen-2-yl]thiophene
• SMILES: CCCCCCC1(CCCCCC)c2cc(-c3ccc(-c4ccc(OC)cc4)s3)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(OC)cc5)s4)s3)cc21
• InChI: InChI=1S/C51H52O2S3/c1-5-7-9-11-31-51(32-12-10-8-6-2)43-33-37(47-26-25-45(54-47)35-13-19-39(52-3)20-14-35)17-23-41(43)42-24-18-38(34-44(42)51)48-28-30-50(56-48)49-29-27-46(55-49)36-15-21-40(53-4)22-16-36/h13-30,33-34H,5-12,31-32H2,1-4H3
• InChIKey: LEJYWGHGNRDJLS-UHFFFAOYSA-N
• XLogP: 16.43
• TPSA: 18.46 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.18
LogP ≤ 5	16.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[9,9-dihexyl-7-[5-(4-methoxyphenyl)thiophen-2-yl]fluoren-2-yl]-5-[5-(4-methoxyphenyl)thiophen-2-yl]thiophene?

The IUPAC name of 2-[9,9-dihexyl-7-[5-(4-methoxyphenyl)thiophen-2-yl]fluoren-2-yl]-5-[5-(4-methoxyphenyl)thiophen-2-yl]thiophene (CID 137380526) is 2-[9,9-dihexyl-7-[5-(4-methoxyphenyl)thiophen-2-yl]fluoren-2-yl]-5-[5-(4-methoxyphenyl)thiophen-2-yl]thiophene.

What is the SMILES notation for 2-[9,9-dihexyl-7-[5-(4-methoxyphenyl)thiophen-2-yl]fluoren-2-yl]-5-[5-(4-methoxyphenyl)thiophen-2-yl]thiophene?

The canonical SMILES for 2-[9,9-dihexyl-7-[5-(4-methoxyphenyl)thiophen-2-yl]fluoren-2-yl]-5-[5-(4-methoxyphenyl)thiophen-2-yl]thiophene is CCCCCCC1(CCCCCC)c2cc(-c3ccc(-c4ccc(OC)cc4)s3)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(OC)cc5)s4)s3)cc21.

What is the InChIKey of 2-[9,9-dihexyl-7-[5-(4-methoxyphenyl)thiophen-2-yl]fluoren-2-yl]-5-[5-(4-methoxyphenyl)thiophen-2-yl]thiophene?

The InChIKey is LEJYWGHGNRDJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H52O2S3/c1-5-7-9-11-31-51(32-12-10-8-6-2)43-33-37(47-26-25-45(54-47)35-13-19-39(52-3)20-14-35)17-23-41(43)42-24-18-38(34-44(42)51)48-28-30-50(56-48)49-29-27-46(55-49)36-15-21-40(53-4)22-16-36/h13-30,33-34H,5-12,31-32H2,1-4H3.

What are the key properties of 2-[9,9-dihexyl-7-[5-(4-methoxyphenyl)thiophen-2-yl]fluoren-2-yl]-5-[5-(4-methoxyphenyl)thiophen-2-yl]thiophene?

2-[9,9-dihexyl-7-[5-(4-methoxyphenyl)thiophen-2-yl]fluoren-2-yl]-5-[5-(4-methoxyphenyl)thiophen-2-yl]thiophene has a molecular weight of 793.18 g/mol, XLogP of 16.43, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9,9-dihexyl-7-[5-(4-methoxyphenyl)thiophen-2-yl]fluoren-2-yl]-5-[5-(4-methoxyphenyl)thiophen-2-yl]thiophene is sourced from PubChem (CID 137380526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).