9H-fluoren-9-ylmethyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]carbamate

C30H30BF3N2O4 — CID 170811586

About 9H-fluoren-9-ylmethyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]carbamate

9H-fluoren-9-ylmethyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]carbamate (PubChem CID 170811586) has the molecular formula C30H30BF3N2O4 and a molecular weight of 550.39 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]carbamate
• PubChem CID: 170811586
• Molecular Formula: C30H30BF3N2O4
• Molecular Weight: 550.39 g/mol
• Exact Mass: 550.23
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]carbamate
• SMILES: CC1(C)OB(C(=Cc2ccc(C(F)(F)F)nc2)CNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C
• InChI: InChI=1S/C30H30BF3N2O4/c1-28(2)29(3,4)40-31(39-28)20(15-19-13-14-26(35-16-19)30(32,33)34)17-36-27(37)38-18-25-23-11-7-5-9-21(23)22-10-6-8-12-24(22)25/h5-16,25H,17-18H2,1-4H3,(H,36,37)
• InChIKey: HYLIEMLPTVDXRE-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 69.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.39
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]carbamate (CID 170811586) is 9H-fluoren-9-ylmethyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]carbamate is CC1(C)OB(C(=Cc2ccc(C(F)(F)F)nc2)CNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]carbamate?

The InChIKey is HYLIEMLPTVDXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30BF3N2O4/c1-28(2)29(3,4)40-31(39-28)20(15-19-13-14-26(35-16-19)30(32,33)34)17-36-27(37)38-18-25-23-11-7-5-9-21(23)22-10-6-8-12-24(22)25/h5-16,25H,17-18H2,1-4H3,(H,36,37).

What are the key properties of 9H-fluoren-9-ylmethyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]carbamate?

9H-fluoren-9-ylmethyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]carbamate has a molecular weight of 550.39 g/mol, XLogP of 6.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]carbamate is sourced from PubChem (CID 170811586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).