9H-fluoren-9-ylmethyl N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

C32H34BNO4 — CID 170810738

About 9H-fluoren-9-ylmethyl N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

9H-fluoren-9-ylmethyl N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170810738) has the molecular formula C32H34BNO4 and a molecular weight of 507.44 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-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-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
• PubChem CID: 170810738
• Molecular Formula: C32H34BNO4
• Molecular Weight: 507.44 g/mol
• Exact Mass: 507.26
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
• SMILES: CC1(C)OB(C(=Cc2ccc3c(c2)CC3)CNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C
• InChI: InChI=1S/C32H34BNO4/c1-31(2)32(3,4)38-33(37-31)24(18-21-13-14-22-15-16-23(22)17-21)19-34-30(35)36-20-29-27-11-7-5-9-25(27)26-10-6-8-12-28(26)29/h5-14,17-18,29H,15-16,19-20H2,1-4H3,(H,34,35)
• InChIKey: BLUYUNHLQJVSKH-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.44
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-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-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170810738) is 9H-fluoren-9-ylmethyl N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-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-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-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-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is CC1(C)OB(C(=Cc2ccc3c(c2)CC3)CNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?

The InChIKey is BLUYUNHLQJVSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34BNO4/c1-31(2)32(3,4)38-33(37-31)24(18-21-13-14-22-15-16-23(22)17-21)19-34-30(35)36-20-29-27-11-7-5-9-25(27)26-10-6-8-12-28(26)29/h5-14,17-18,29H,15-16,19-20H2,1-4H3,(H,34,35).

What are the key properties of 9H-fluoren-9-ylmethyl N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?

9H-fluoren-9-ylmethyl N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 507.44 g/mol, XLogP of 6.34, 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-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170810738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).