7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-6H-selenopheno[2,3-b]pyridin-7-ium-6-ide

C33H32F3NSe — CID 170517329

About 7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-6H-selenopheno[2,3-b]pyridin-7-ium-6-ide

7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-6H-selenopheno[2,3-b]pyridin-7-ium-6-ide (PubChem CID 170517329) has the molecular formula C33H32F3NSe and a molecular weight of 578.58 g/mol. Its IUPAC name is 7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-6H-selenopheno[2,3-b]pyridin-7-ium-6-ide.

Molecular Properties

• Compound Name: 7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-6H-selenopheno[2,3-b]pyridin-7-ium-6-ide
• PubChem CID: 170517329
• Molecular Formula: C33H32F3NSe
• Molecular Weight: 578.58 g/mol
• Exact Mass: 579.17
• IUPAC Name: 7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-6H-selenopheno[2,3-b]pyridin-7-ium-6-ide
• SMILES: Cc1c(-c2ccc(CC(C)(C)C(F)(F)F)cc2)[se]c2c1cc[c-][n+]2-c1cc(C(C)(C)C)c2ccccc2c1
• InChI: InChI=1S/C33H32F3NSe/c1-21-26-12-9-17-37(25-18-24-10-7-8-11-27(24)28(19-25)31(2,3)4)30(26)38-29(21)23-15-13-22(14-16-23)20-32(5,6)33(34,35)36/h7-16,18-19H,20H2,1-6H3
• InChIKey: RJDZYBZMRRKCMG-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 3.88 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.58
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-6H-selenopheno[2,3-b]pyridin-7-ium-6-ide?

The IUPAC name of 7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-6H-selenopheno[2,3-b]pyridin-7-ium-6-ide (CID 170517329) is 7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-6H-selenopheno[2,3-b]pyridin-7-ium-6-ide.

What is the SMILES notation for 7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-6H-selenopheno[2,3-b]pyridin-7-ium-6-ide?

The canonical SMILES for 7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-6H-selenopheno[2,3-b]pyridin-7-ium-6-ide is Cc1c(-c2ccc(CC(C)(C)C(F)(F)F)cc2)[se]c2c1cc[c-][n+]2-c1cc(C(C)(C)C)c2ccccc2c1.

What is the InChIKey of 7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-6H-selenopheno[2,3-b]pyridin-7-ium-6-ide?

The InChIKey is RJDZYBZMRRKCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3NSe/c1-21-26-12-9-17-37(25-18-24-10-7-8-11-27(24)28(19-25)31(2,3)4)30(26)38-29(21)23-15-13-22(14-16-23)20-32(5,6)33(34,35)36/h7-16,18-19H,20H2,1-6H3.

What are the key properties of 7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-6H-selenopheno[2,3-b]pyridin-7-ium-6-ide?

7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-6H-selenopheno[2,3-b]pyridin-7-ium-6-ide has a molecular weight of 578.58 g/mol, XLogP of 8.53, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-6H-selenopheno[2,3-b]pyridin-7-ium-6-ide is sourced from PubChem (CID 170517329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).