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

C31H36BN3O4 — CID 170811184

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

9H-fluoren-9-ylmethyl N-[3-(4,5-diamino-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170811184) has the molecular formula C31H36BN3O4 and a molecular weight of 525.46 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-(4,5-diamino-2-methylphenyl)-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-(4,5-diamino-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
• PubChem CID: 170811184
• Molecular Formula: C31H36BN3O4
• Molecular Weight: 525.46 g/mol
• Exact Mass: 525.28
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[3-(4,5-diamino-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
• SMILES: Cc1cc(N)c(N)cc1C=C(CNC(=O)OCC1c2ccccc2-c2ccccc21)B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C31H36BN3O4/c1-19-14-27(33)28(34)16-20(19)15-21(32-38-30(2,3)31(4,5)39-32)17-35-29(36)37-18-26-24-12-8-6-10-22(24)23-11-7-9-13-25(23)26/h6-16,26H,17-18,33-34H2,1-5H3,(H,35,36)
• InChIKey: NMZUZVVIRUPKSS-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 108.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.46
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[3-(4,5-diamino-2-methylphenyl)-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-(4,5-diamino-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170811184) is 9H-fluoren-9-ylmethyl N-[3-(4,5-diamino-2-methylphenyl)-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-(4,5-diamino-2-methylphenyl)-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-(4,5-diamino-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is Cc1cc(N)c(N)cc1C=C(CNC(=O)OCC1c2ccccc2-c2ccccc21)B1OC(C)(C)C(C)(C)O1.

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

The InChIKey is NMZUZVVIRUPKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36BN3O4/c1-19-14-27(33)28(34)16-20(19)15-21(32-38-30(2,3)31(4,5)39-32)17-35-29(36)37-18-26-24-12-8-6-10-22(24)23-11-7-9-13-25(23)26/h6-16,26H,17-18,33-34H2,1-5H3,(H,35,36).

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

9H-fluoren-9-ylmethyl N-[3-(4,5-diamino-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 525.46 g/mol, XLogP of 5.71, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[3-(4,5-diamino-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170811184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).