tributyl-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2-(2-octyldodecyl)benzotriazol-4-yl]thiophen-2-yl]stannane

C47H75F2N3S2Sn — CID 167682494

About tributyl-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2-(2-octyldodecyl)benzotriazol-4-yl]thiophen-2-yl]stannane

tributyl-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2-(2-octyldodecyl)benzotriazol-4-yl]thiophen-2-yl]stannane (PubChem CID 167682494) has the molecular formula C47H75F2N3S2Sn and a molecular weight of 902.98 g/mol. Its IUPAC name is tributyl-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2-(2-octyldodecyl)benzotriazol-4-yl]thiophen-2-yl]stannane.

Molecular Properties

• Compound Name: tributyl-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2-(2-octyldodecyl)benzotriazol-4-yl]thiophen-2-yl]stannane
• PubChem CID: 167682494
• Molecular Formula: C47H75F2N3S2Sn
• Molecular Weight: 902.98 g/mol
• Exact Mass: 903.44
• IUPAC Name: tributyl-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2-(2-octyldodecyl)benzotriazol-4-yl]thiophen-2-yl]stannane
• SMILES: CCCCCCCCCCC(CCCCCCCC)Cn1nc2c(-c3ccc(C)s3)c(F)c(F)c(-c3ccc([Sn](CCCC)(CCCC)CCCC)s3)c2n1
• InChI: InChI=1S/C35H48F2N3S2.3C4H9.Sn/c1-4-6-8-10-12-13-15-17-20-27(19-16-14-11-9-7-5-2)25-40-38-34-30(28-21-18-24-41-28)32(36)33(37)31(35(34)39-40)29-23-22-26(3)42-29;3*1-3-4-2;/h18,21-23,27H,4-17,19-20,25H2,1-3H3;3*1,3-4H2,2H3
• InChIKey: VSVJLMNZONMOJF-UHFFFAOYSA-N
• XLogP: 16.43
• TPSA: 30.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 30
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.98
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 tributyl-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2-(2-octyldodecyl)benzotriazol-4-yl]thiophen-2-yl]stannane?

The IUPAC name of tributyl-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2-(2-octyldodecyl)benzotriazol-4-yl]thiophen-2-yl]stannane (CID 167682494) is tributyl-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2-(2-octyldodecyl)benzotriazol-4-yl]thiophen-2-yl]stannane.

What is the SMILES notation for tributyl-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2-(2-octyldodecyl)benzotriazol-4-yl]thiophen-2-yl]stannane?

The canonical SMILES for tributyl-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2-(2-octyldodecyl)benzotriazol-4-yl]thiophen-2-yl]stannane is CCCCCCCCCCC(CCCCCCCC)Cn1nc2c(-c3ccc(C)s3)c(F)c(F)c(-c3ccc([Sn](CCCC)(CCCC)CCCC)s3)c2n1.

What is the InChIKey of tributyl-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2-(2-octyldodecyl)benzotriazol-4-yl]thiophen-2-yl]stannane?

The InChIKey is VSVJLMNZONMOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48F2N3S2.3C4H9.Sn/c1-4-6-8-10-12-13-15-17-20-27(19-16-14-11-9-7-5-2)25-40-38-34-30(28-21-18-24-41-28)32(36)33(37)31(35(34)39-40)29-23-22-26(3)42-29;3*1-3-4-2;/h18,21-23,27H,4-17,19-20,25H2,1-3H3;3*1,3-4H2,2H3;.

What are the key properties of tributyl-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2-(2-octyldodecyl)benzotriazol-4-yl]thiophen-2-yl]stannane?

tributyl-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2-(2-octyldodecyl)benzotriazol-4-yl]thiophen-2-yl]stannane has a molecular weight of 902.98 g/mol, XLogP of 16.43, 30 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tributyl-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2-(2-octyldodecyl)benzotriazol-4-yl]thiophen-2-yl]stannane is sourced from PubChem (CID 167682494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).