2-[9,9-dihexyl-7-[5-(4-methylphenyl)thiophen-2-yl]fluoren-2-yl]-5-phenylthiophene

C46H48S2 — CID 132550965

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

2-[9,9-dihexyl-7-[5-(4-methylphenyl)thiophen-2-yl]fluoren-2-yl]-5-phenylthiophene (PubChem CID 132550965) has the molecular formula C46H48S2 and a molecular weight of 665.02 g/mol. Its IUPAC name is 2-[9,9-dihexyl-7-[5-(4-methylphenyl)thiophen-2-yl]fluoren-2-yl]-5-phenylthiophene.

Molecular Properties

• Compound Name: 2-[9,9-dihexyl-7-[5-(4-methylphenyl)thiophen-2-yl]fluoren-2-yl]-5-phenylthiophene
• PubChem CID: 132550965
• Molecular Formula: C46H48S2
• Molecular Weight: 665.02 g/mol
• Exact Mass: 664.32
• IUPAC Name: 2-[9,9-dihexyl-7-[5-(4-methylphenyl)thiophen-2-yl]fluoren-2-yl]-5-phenylthiophene
• SMILES: CCCCCCC1(CCCCCC)c2cc(-c3ccc(-c4ccccc4)s3)ccc2-c2ccc(-c3ccc(-c4ccc(C)cc4)s3)cc21
• InChI: InChI=1S/C46H48S2/c1-4-6-8-13-29-46(30-14-9-7-5-2)40-31-36(44-27-25-42(47-44)34-15-11-10-12-16-34)21-23-38(40)39-24-22-37(32-41(39)46)45-28-26-43(48-45)35-19-17-33(3)18-20-35/h10-12,15-28,31-32H,4-9,13-14,29-30H2,1-3H3
• InChIKey: FBVUMYCGDFMGLM-UHFFFAOYSA-N
• XLogP: 14.99
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.02
LogP ≤ 5	14.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-methylphenyl)thiophen-2-yl]fluoren-2-yl]-5-phenylthiophene?

The IUPAC name of 2-[9,9-dihexyl-7-[5-(4-methylphenyl)thiophen-2-yl]fluoren-2-yl]-5-phenylthiophene (CID 132550965) is 2-[9,9-dihexyl-7-[5-(4-methylphenyl)thiophen-2-yl]fluoren-2-yl]-5-phenylthiophene.

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

The canonical SMILES for 2-[9,9-dihexyl-7-[5-(4-methylphenyl)thiophen-2-yl]fluoren-2-yl]-5-phenylthiophene is CCCCCCC1(CCCCCC)c2cc(-c3ccc(-c4ccccc4)s3)ccc2-c2ccc(-c3ccc(-c4ccc(C)cc4)s3)cc21.

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

The InChIKey is FBVUMYCGDFMGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48S2/c1-4-6-8-13-29-46(30-14-9-7-5-2)40-31-36(44-27-25-42(47-44)34-15-11-10-12-16-34)21-23-38(40)39-24-22-37(32-41(39)46)45-28-26-43(48-45)35-19-17-33(3)18-20-35/h10-12,15-28,31-32H,4-9,13-14,29-30H2,1-3H3.

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

2-[9,9-dihexyl-7-[5-(4-methylphenyl)thiophen-2-yl]fluoren-2-yl]-5-phenylthiophene has a molecular weight of 665.02 g/mol, XLogP of 14.99, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9,9-dihexyl-7-[5-(4-methylphenyl)thiophen-2-yl]fluoren-2-yl]-5-phenylthiophene is sourced from PubChem (CID 132550965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).