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

C28H39BN2O2 — CID 91186780

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]methyl]diazene

[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]diazene (PubChem CID 91186780) 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]methyl]diazene.

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]methyl]diazene
• PubChem CID: 91186780
• 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]methyl]diazene
• SMILES: [H]/N=N/C(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1cc2c(cc1C)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/h10-13,16-17,24,30H,14-15H2,1-9H3/b31-30+
• InChIKey: POYVYTUVICPAGD-NVQSTNCTSA-N
• XLogP: 6.76
• TPSA: 54.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.44
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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]methyl]diazene?

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]methyl]diazene (CID 91186780) 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]methyl]diazene.

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]methyl]diazene?

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]methyl]diazene is [H]/N=N/C(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1cc2c(cc1C)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]methyl]diazene?

The InChIKey is POYVYTUVICPAGD-NVQSTNCTSA-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/h10-13,16-17,24,30H,14-15H2,1-9H3/b31-30+.

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]methyl]diazene?

[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]diazene has a molecular weight of 446.44 g/mol, XLogP of 6.76, 4 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]methyl]diazene is sourced from PubChem (CID 91186780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).