[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]hydrazine

C28H39BN2O2 — CID 173499164

About [(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]hydrazine

[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]hydrazine (PubChem CID 173499164) has the molecular formula C28H39BN2O2 and a molecular weight of 446.44 g/mol. Its IUPAC name is [(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]hydrazine.

Molecular Properties

• Compound Name: [(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]hydrazine
• PubChem CID: 173499164
• Molecular Formula: C28H39BN2O2
• Molecular Weight: 446.44 g/mol
• Exact Mass: 446.31
• IUPAC Name: [(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]hydrazine
• SMILES: Cc1cc2c(cc1C(=NN)c1ccc(B3OC(C)(C)C(C)(C)O3)cc1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C28H39BN2O2/c1-18-16-22-23(26(4,5)15-14-25(22,2)3)17-21(18)24(31-30)19-10-12-20(13-11-19)29-32-27(6,7)28(8,9)33-29/h10-13,16-17H,14-15,30H2,1-9H3
• InChIKey: SIUCYZUVWQADOW-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 56.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.44
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]hydrazine?

The IUPAC name of [(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]hydrazine (CID 173499164) is [(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]hydrazine.

What is the SMILES notation for [(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]hydrazine?

The canonical SMILES for [(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]hydrazine is Cc1cc2c(cc1C(=NN)c1ccc(B3OC(C)(C)C(C)(C)O3)cc1)C(C)(C)CCC2(C)C.

What is the InChIKey of [(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]hydrazine?

The InChIKey is SIUCYZUVWQADOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39BN2O2/c1-18-16-22-23(26(4,5)15-14-25(22,2)3)17-21(18)24(31-30)19-10-12-20(13-11-19)29-32-27(6,7)28(8,9)33-29/h10-13,16-17H,14-15,30H2,1-9H3.

What are the key properties of [(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]hydrazine?

[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]hydrazine has a molecular weight of 446.44 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]hydrazine is sourced from PubChem (CID 173499164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).