[7-tert-butyl-2-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-4-yl]-trimethylsilane

C32H35N2OSi+ — CID 164807959

About [7-tert-butyl-2-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-4-yl]-trimethylsilane

[7-tert-butyl-2-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-4-yl]-trimethylsilane (PubChem CID 164807959) has the molecular formula C32H35N2OSi+ and a molecular weight of 491.73 g/mol. Its IUPAC name is [7-tert-butyl-2-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-4-yl]-trimethylsilane.

Molecular Properties

• Compound Name: [7-tert-butyl-2-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-4-yl]-trimethylsilane
• PubChem CID: 164807959
• Molecular Formula: C32H35N2OSi+
• Molecular Weight: 491.73 g/mol
• Exact Mass: 491.25
• IUPAC Name: [7-tert-butyl-2-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-4-yl]-trimethylsilane
• SMILES: [C-]#[N+]c1ccc2c(c1)oc1c(-c3cc([Si](C)(C)C)c4ccc(C(C)(C)C)cc4[n+]3C)c(C)c(C)cc12
• InChI: InChI=1S/C32H35N2OSi/c1-19-15-25-23-14-12-22(33-6)17-28(23)35-31(25)30(20(19)2)27-18-29(36(8,9)10)24-13-11-21(32(3,4)5)16-26(24)34(27)7/h11-18H,1-5,7-10H3/q+1
• InChIKey: XMUHRQKCHAAYAU-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 21.38 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.73
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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-tert-butyl-2-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-4-yl]-trimethylsilane?

The IUPAC name of [7-tert-butyl-2-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-4-yl]-trimethylsilane (CID 164807959) is [7-tert-butyl-2-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-4-yl]-trimethylsilane.

What is the SMILES notation for [7-tert-butyl-2-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-4-yl]-trimethylsilane?

The canonical SMILES for [7-tert-butyl-2-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-4-yl]-trimethylsilane is [C-]#[N+]c1ccc2c(c1)oc1c(-c3cc([Si](C)(C)C)c4ccc(C(C)(C)C)cc4[n+]3C)c(C)c(C)cc12.

What is the InChIKey of [7-tert-butyl-2-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-4-yl]-trimethylsilane?

The InChIKey is XMUHRQKCHAAYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N2OSi/c1-19-15-25-23-14-12-22(33-6)17-28(23)35-31(25)30(20(19)2)27-18-29(36(8,9)10)24-13-11-21(32(3,4)5)16-26(24)34(27)7/h11-18H,1-5,7-10H3/q+1.

What are the key properties of [7-tert-butyl-2-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-4-yl]-trimethylsilane?

[7-tert-butyl-2-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-4-yl]-trimethylsilane has a molecular weight of 491.73 g/mol, XLogP of 8.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [7-tert-butyl-2-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-4-yl]-trimethylsilane is sourced from PubChem (CID 164807959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).