2-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C27H35BN2O2 — CID 140826659

About 2-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

2-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 140826659) has the molecular formula C27H35BN2O2 and a molecular weight of 430.40 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

• Compound Name: 2-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• PubChem CID: 140826659
• Molecular Formula: C27H35BN2O2
• Molecular Weight: 430.40 g/mol
• Exact Mass: 430.28
• IUPAC Name: 2-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• SMILES: [C-]#[N+]c1cc(B2OC(C)(C)C(C)(C)O2)cnc1-c1ccc2c(c1)C(C)(C)C(C)(C)C2(C)C
• InChI: InChI=1S/C27H35BN2O2/c1-23(2)19-13-12-17(14-20(19)24(3,4)25(23,5)6)22-21(29-11)15-18(16-30-22)28-31-26(7,8)27(9,10)32-28/h12-16H,1-10H3
• InChIKey: HBLYHZISHADMRT-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 35.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.40
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The IUPAC name of 2-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 140826659) is 2-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

What is the SMILES notation for 2-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The canonical SMILES for 2-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is [C-]#[N+]c1cc(B2OC(C)(C)C(C)(C)O2)cnc1-c1ccc2c(c1)C(C)(C)C(C)(C)C2(C)C.

What is the InChIKey of 2-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The InChIKey is HBLYHZISHADMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35BN2O2/c1-23(2)19-13-12-17(14-20(19)24(3,4)25(23,5)6)22-21(29-11)15-18(16-30-22)28-31-26(7,8)27(9,10)32-28/h12-16H,1-10H3.

What are the key properties of 2-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

2-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 430.40 g/mol, XLogP of 6.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 140826659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).