4-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2-octylbenzotriazole

C49H59F2N3S2 — CID 90211069

About 4-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2-octylbenzotriazole

4-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2-octylbenzotriazole (PubChem CID 90211069) has the molecular formula C49H59F2N3S2 and a molecular weight of 792.16 g/mol. Its IUPAC name is 4-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2-octylbenzotriazole.

Molecular Properties

• Compound Name: 4-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2-octylbenzotriazole
• PubChem CID: 90211069
• Molecular Formula: C49H59F2N3S2
• Molecular Weight: 792.16 g/mol
• Exact Mass: 791.41
• IUPAC Name: 4-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2-octylbenzotriazole
• SMILES: CCCCCCCCn1nc2c(-c3ccc(C)s3)c(F)c(F)c(-c3ccc(-c4ccc5c(c4)C(CCCCCC)(CCCCCC)c4cc(C)ccc4-5)s3)c2n1
• InChI: InChI=1S/C49H59F2N3S2/c1-6-9-12-15-16-19-30-54-52-47-43(41-25-21-34(5)55-41)45(50)46(51)44(48(47)53-54)42-27-26-40(56-42)35-22-24-37-36-23-20-33(4)31-38(36)49(39(37)32-35,28-17-13-10-7-2)29-18-14-11-8-3/h20-27,31-32H,6-19,28-30H2,1-5H3
• InChIKey: NAMLAXRLWPCILS-UHFFFAOYSA-N
• XLogP: 16.02
• TPSA: 30.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.16
LogP ≤ 5	16.02
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 4-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2-octylbenzotriazole?

The IUPAC name of 4-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2-octylbenzotriazole (CID 90211069) is 4-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2-octylbenzotriazole.

What is the SMILES notation for 4-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2-octylbenzotriazole?

The canonical SMILES for 4-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2-octylbenzotriazole is CCCCCCCCn1nc2c(-c3ccc(C)s3)c(F)c(F)c(-c3ccc(-c4ccc5c(c4)C(CCCCCC)(CCCCCC)c4cc(C)ccc4-5)s3)c2n1.

What is the InChIKey of 4-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2-octylbenzotriazole?

The InChIKey is NAMLAXRLWPCILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H59F2N3S2/c1-6-9-12-15-16-19-30-54-52-47-43(41-25-21-34(5)55-41)45(50)46(51)44(48(47)53-54)42-27-26-40(56-42)35-22-24-37-36-23-20-33(4)31-38(36)49(39(37)32-35,28-17-13-10-7-2)29-18-14-11-8-3/h20-27,31-32H,6-19,28-30H2,1-5H3.

What are the key properties of 4-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2-octylbenzotriazole?

4-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2-octylbenzotriazole has a molecular weight of 792.16 g/mol, XLogP of 16.02, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2-octylbenzotriazole is sourced from PubChem (CID 90211069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).