9H-fluoren-9-ylmethyl 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

C36H40BNO4 — CID 171965134

About 9H-fluoren-9-ylmethyl 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

9H-fluoren-9-ylmethyl 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171965134) has the molecular formula C36H40BNO4 and a molecular weight of 561.53 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
• PubChem CID: 171965134
• Molecular Formula: C36H40BNO4
• Molecular Weight: 561.53 g/mol
• Exact Mass: 561.31
• IUPAC Name: 9H-fluoren-9-ylmethyl 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
• SMILES: CC1(C)OB(c2ccc(CC3=CC4CCCC(C3)N4C(=O)OCC3c4ccccc4-c4ccccc43)cc2)OC1(C)C
• InChI: InChI=1S/C36H40BNO4/c1-35(2)36(3,4)42-37(41-35)26-18-16-24(17-19-26)20-25-21-27-10-9-11-28(22-25)38(27)34(39)40-23-33-31-14-7-5-12-29(31)30-13-6-8-15-32(30)33/h5-8,12-19,21,27-28,33H,9-11,20,22-23H2,1-4H3
• InChIKey: WQLGPRONBCCCCC-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.53
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171965134) is 9H-fluoren-9-ylmethyl 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is CC1(C)OB(c2ccc(CC3=CC4CCCC(C3)N4C(=O)OCC3c4ccccc4-c4ccccc43)cc2)OC1(C)C.

What is the InChIKey of 9H-fluoren-9-ylmethyl 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?

The InChIKey is WQLGPRONBCCCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40BNO4/c1-35(2)36(3,4)42-37(41-35)26-18-16-24(17-19-26)20-25-21-27-10-9-11-28(22-25)38(27)34(39)40-23-33-31-14-7-5-12-29(31)30-13-6-8-15-32(30)33/h5-8,12-19,21,27-28,33H,9-11,20,22-23H2,1-4H3.

What are the key properties of 9H-fluoren-9-ylmethyl 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?

9H-fluoren-9-ylmethyl 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 561.53 g/mol, XLogP of 7.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171965134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).