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

C30H29BCl3NO4 — CID 170811025

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

9H-fluoren-9-ylmethyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,5-trichlorophenyl)prop-2-enyl]carbamate (PubChem CID 170811025) has the molecular formula C30H29BCl3NO4 and a molecular weight of 584.74 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,5-trichlorophenyl)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-(2,4,5-trichlorophenyl)prop-2-enyl]carbamate
• PubChem CID: 170811025
• Molecular Formula: C30H29BCl3NO4
• Molecular Weight: 584.74 g/mol
• Exact Mass: 583.13
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,5-trichlorophenyl)prop-2-enyl]carbamate
• SMILES: CC1(C)OB(C(=Cc2cc(Cl)c(Cl)cc2Cl)CNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C
• InChI: InChI=1S/C30H29BCl3NO4/c1-29(2)30(3,4)39-31(38-29)19(13-18-14-26(33)27(34)15-25(18)32)16-35-28(36)37-17-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h5-15,24H,16-17H2,1-4H3,(H,35,36)
• InChIKey: UQJOVEQHMRZLQM-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.74
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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-(2,4,5-trichlorophenyl)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-(2,4,5-trichlorophenyl)prop-2-enyl]carbamate (CID 170811025) is 9H-fluoren-9-ylmethyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,5-trichlorophenyl)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-(2,4,5-trichlorophenyl)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-(2,4,5-trichlorophenyl)prop-2-enyl]carbamate is CC1(C)OB(C(=Cc2cc(Cl)c(Cl)cc2Cl)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-(2,4,5-trichlorophenyl)prop-2-enyl]carbamate?

The InChIKey is UQJOVEQHMRZLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29BCl3NO4/c1-29(2)30(3,4)39-31(38-29)19(13-18-14-26(33)27(34)15-25(18)32)16-35-28(36)37-17-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h5-15,24H,16-17H2,1-4H3,(H,35,36).

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

9H-fluoren-9-ylmethyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,5-trichlorophenyl)prop-2-enyl]carbamate has a molecular weight of 584.74 g/mol, XLogP of 8.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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-(2,4,5-trichlorophenyl)prop-2-enyl]carbamate is sourced from PubChem (CID 170811025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).