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

C35H36BNO5 — CID 170811908

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

9H-fluoren-9-ylmethyl N-[3-(4-methoxynaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170811908) has the molecular formula C35H36BNO5 and a molecular weight of 561.49 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-(4-methoxynaphthalen-1-yl)-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-(4-methoxynaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
• PubChem CID: 170811908
• Molecular Formula: C35H36BNO5
• Molecular Weight: 561.49 g/mol
• Exact Mass: 561.27
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[3-(4-methoxynaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
• SMILES: COc1ccc(C=C(CNC(=O)OCC2c3ccccc3-c3ccccc32)B2OC(C)(C)C(C)(C)O2)c2ccccc12
• InChI: InChI=1S/C35H36BNO5/c1-34(2)35(3,4)42-36(41-34)24(20-23-18-19-32(39-5)30-17-11-6-12-25(23)30)21-37-33(38)40-22-31-28-15-9-7-13-26(28)27-14-8-10-16-29(27)31/h6-20,31H,21-22H2,1-5H3,(H,37,38)
• InChIKey: JJFPYFHQFNNGNR-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 66.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.49
LogP ≤ 5	7.40
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-[3-(4-methoxynaphthalen-1-yl)-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-(4-methoxynaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170811908) is 9H-fluoren-9-ylmethyl N-[3-(4-methoxynaphthalen-1-yl)-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-(4-methoxynaphthalen-1-yl)-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-(4-methoxynaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is COc1ccc(C=C(CNC(=O)OCC2c3ccccc3-c3ccccc32)B2OC(C)(C)C(C)(C)O2)c2ccccc12.

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

The InChIKey is JJFPYFHQFNNGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36BNO5/c1-34(2)35(3,4)42-36(41-34)24(20-23-18-19-32(39-5)30-17-11-6-12-25(23)30)21-37-33(38)40-22-31-28-15-9-7-13-26(28)27-14-8-10-16-29(27)31/h6-20,31H,21-22H2,1-5H3,(H,37,38).

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

9H-fluoren-9-ylmethyl N-[3-(4-methoxynaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 561.49 g/mol, XLogP of 7.40, 7 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-[3-(4-methoxynaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170811908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).