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

C34H40BN3O4 — CID 170811915

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

9H-fluoren-9-ylmethyl N-[3-(3-piperazin-1-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170811915) has the molecular formula C34H40BN3O4 and a molecular weight of 565.52 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-(3-piperazin-1-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[3-(3-piperazin-1-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
• PubChem CID: 170811915
• Molecular Formula: C34H40BN3O4
• Molecular Weight: 565.52 g/mol
• Exact Mass: 565.31
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[3-(3-piperazin-1-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
• SMILES: CC1(C)OB(C(=Cc2cccc(N3CCNCC3)c2)CNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C
• InChI: InChI=1S/C34H40BN3O4/c1-33(2)34(3,4)42-35(41-33)25(20-24-10-9-11-26(21-24)38-18-16-36-17-19-38)22-37-32(39)40-23-31-29-14-7-5-12-27(29)28-13-6-8-15-30(28)31/h5-15,20-21,31,36H,16-19,22-23H2,1-4H3,(H,37,39)
• InChIKey: RNPYMNDIEHNVBU-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 72.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.52
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[3-(3-piperazin-1-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[3-(3-piperazin-1-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170811915) is 9H-fluoren-9-ylmethyl N-[3-(3-piperazin-1-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

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

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[3-(3-piperazin-1-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is CC1(C)OB(C(=Cc2cccc(N3CCNCC3)c2)CNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C.

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

The InChIKey is RNPYMNDIEHNVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40BN3O4/c1-33(2)34(3,4)42-35(41-33)25(20-24-10-9-11-26(21-24)38-18-16-36-17-19-38)22-37-32(39)40-23-31-29-14-7-5-12-27(29)28-13-6-8-15-30(28)31/h5-15,20-21,31,36H,16-19,22-23H2,1-4H3,(H,37,39).

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

9H-fluoren-9-ylmethyl N-[3-(3-piperazin-1-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 565.52 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[3-(3-piperazin-1-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170811915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).