4-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-(2,2-dimethylpropyl)-3-methyl-9-(4-methyl-2-propan-2-ylphenyl)-[1]benzobismolo[2,3-d]pyrimidin-3-ium

C41H48BiN2+ — CID 164733561

About 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-(2,2-dimethylpropyl)-3-methyl-9-(4-methyl-2-propan-2-ylphenyl)-[1]benzobismolo[2,3-d]pyrimidin-3-ium

4-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-(2,2-dimethylpropyl)-3-methyl-9-(4-methyl-2-propan-2-ylphenyl)-[1]benzobismolo[2,3-d]pyrimidin-3-ium (PubChem CID 164733561) has the molecular formula C41H48BiN2+ and a molecular weight of 777.83 g/mol. Its IUPAC name is 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-(2,2-dimethylpropyl)-3-methyl-9-(4-methyl-2-propan-2-ylphenyl)-[1]benzobismolo[2,3-d]pyrimidin-3-ium.

Molecular Properties

• Compound Name: 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-(2,2-dimethylpropyl)-3-methyl-9-(4-methyl-2-propan-2-ylphenyl)-[1]benzobismolo[2,3-d]pyrimidin-3-ium
• PubChem CID: 164733561
• Molecular Formula: C41H48BiN2+
• Molecular Weight: 777.83 g/mol
• Exact Mass: 777.36
• IUPAC Name: 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-(2,2-dimethylpropyl)-3-methyl-9-(4-methyl-2-propan-2-ylphenyl)-[1]benzobismolo[2,3-d]pyrimidin-3-ium
• SMILES: Cc1ccc([Bi]2c3nc[n+](C)c(-c4cc(C(C)(C)C)c5ccccc5c4C)c3-c3cccc(CC(C)(C)C)c32)c(C(C)C)c1
• InChI: InChI=1S/C31H35N2.C10H13.Bi/c1-21-24-14-9-10-15-25(24)28(31(5,6)7)17-26(21)29-27(19-32-20-33(29)8)23-13-11-12-22(16-23)18-30(2,3)4;1-8(2)10-6-4-5-9(3)7-10;/h9-15,17,20H,18H2,1-8H3;4-5,7-8H,1-3H3;/q+1
• InChIKey: YOYTZVYNWXVNQC-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 16.77 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.83
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-(2,2-dimethylpropyl)-3-methyl-9-(4-methyl-2-propan-2-ylphenyl)-[1]benzobismolo[2,3-d]pyrimidin-3-ium?

The IUPAC name of 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-(2,2-dimethylpropyl)-3-methyl-9-(4-methyl-2-propan-2-ylphenyl)-[1]benzobismolo[2,3-d]pyrimidin-3-ium (CID 164733561) is 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-(2,2-dimethylpropyl)-3-methyl-9-(4-methyl-2-propan-2-ylphenyl)-[1]benzobismolo[2,3-d]pyrimidin-3-ium.

What is the SMILES notation for 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-(2,2-dimethylpropyl)-3-methyl-9-(4-methyl-2-propan-2-ylphenyl)-[1]benzobismolo[2,3-d]pyrimidin-3-ium?

The canonical SMILES for 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-(2,2-dimethylpropyl)-3-methyl-9-(4-methyl-2-propan-2-ylphenyl)-[1]benzobismolo[2,3-d]pyrimidin-3-ium is Cc1ccc([Bi]2c3nc[n+](C)c(-c4cc(C(C)(C)C)c5ccccc5c4C)c3-c3cccc(CC(C)(C)C)c32)c(C(C)C)c1.

What is the InChIKey of 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-(2,2-dimethylpropyl)-3-methyl-9-(4-methyl-2-propan-2-ylphenyl)-[1]benzobismolo[2,3-d]pyrimidin-3-ium?

The InChIKey is YOYTZVYNWXVNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N2.C10H13.Bi/c1-21-24-14-9-10-15-25(24)28(31(5,6)7)17-26(21)29-27(19-32-20-33(29)8)23-13-11-12-22(16-23)18-30(2,3)4;1-8(2)10-6-4-5-9(3)7-10;/h9-15,17,20H,18H2,1-8H3;4-5,7-8H,1-3H3;/q+1;;.

What are the key properties of 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-(2,2-dimethylpropyl)-3-methyl-9-(4-methyl-2-propan-2-ylphenyl)-[1]benzobismolo[2,3-d]pyrimidin-3-ium?

4-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-(2,2-dimethylpropyl)-3-methyl-9-(4-methyl-2-propan-2-ylphenyl)-[1]benzobismolo[2,3-d]pyrimidin-3-ium has a molecular weight of 777.83 g/mol, XLogP of 7.85, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-(2,2-dimethylpropyl)-3-methyl-9-(4-methyl-2-propan-2-ylphenyl)-[1]benzobismolo[2,3-d]pyrimidin-3-ium is sourced from PubChem (CID 164733561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).