lithium;8-bromo-N-(4-hexylphenyl)-1,2,3,4-tetrahydronaphthalen-1-amine;butane;N-(4-hexylphenyl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-amine;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane

C63H96B2BrLiN2O5 — CID 162214645

About lithium;8-bromo-N-(4-hexylphenyl)-1,2,3,4-tetrahydronaphthalen-1-amine;butane;N-(4-hexylphenyl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-amine;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane

lithium;8-bromo-N-(4-hexylphenyl)-1,2,3,4-tetrahydronaphthalen-1-amine;butane;N-(4-hexylphenyl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-amine;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane (PubChem CID 162214645) has the molecular formula C63H96B2BrLiN2O5 and a molecular weight of 1069.94 g/mol. Its IUPAC name is lithium;8-bromo-N-(4-hexylphenyl)-1,2,3,4-tetrahydronaphthalen-1-amine;butane;N-(4-hexylphenyl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-amine;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: lithium;8-bromo-N-(4-hexylphenyl)-1,2,3,4-tetrahydronaphthalen-1-amine;butane;N-(4-hexylphenyl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-amine;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane
• PubChem CID: 162214645
• Molecular Formula: C63H96B2BrLiN2O5
• Molecular Weight: 1069.94 g/mol
• Exact Mass: 1068.68
• IUPAC Name: lithium;8-bromo-N-(4-hexylphenyl)-1,2,3,4-tetrahydronaphthalen-1-amine;butane;N-(4-hexylphenyl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-amine;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane
• SMILES: CC(C)OB1OC(C)(C)C(C)(C)O1.CCCCCCc1ccc(NC2CCCc3cccc(B4OC(C)(C)C(C)(C)O4)c32)cc1.CCCCCCc1ccc(NC2CCCc3cccc(Br)c32)cc1.[CH2-]CCC.[Li+]
• InChI: InChI=1S/C28H40BNO2.C22H28BrN.C9H19BO3.C4H9.Li/c1-6-7-8-9-12-21-17-19-23(20-18-21)30-25-16-11-14-22-13-10-15-24(26(22)25)29-31-27(2,3)28(4,5)32-29;1-2-3-4-5-8-17-13-15-19(16-14-17)24-21-12-7-10-18-9-6-11-20(23)22(18)21;1-7(2)11-10-12-8(3,4)9(5,6)13-10;1-3-4-2;/h10,13,15,17-20,25,30H,6-9,11-12,14,16H2,1-5H3;6,9,11,13-16,21,24H,2-5,7-8,10,12H2,1H3;7H,1-6H3;1,3-4H2,2H3;/q;;;-1;+1
• InChIKey: UDLIQMRIJIJMHF-UHFFFAOYSA-N
• XLogP: 14.28
• TPSA: 70.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1069.94
LogP ≤ 5	14.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;8-bromo-N-(4-hexylphenyl)-1,2,3,4-tetrahydronaphthalen-1-amine;butane;N-(4-hexylphenyl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-amine;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane?

The IUPAC name of lithium;8-bromo-N-(4-hexylphenyl)-1,2,3,4-tetrahydronaphthalen-1-amine;butane;N-(4-hexylphenyl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-amine;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane (CID 162214645) is lithium;8-bromo-N-(4-hexylphenyl)-1,2,3,4-tetrahydronaphthalen-1-amine;butane;N-(4-hexylphenyl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-amine;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane.

What is the SMILES notation for lithium;8-bromo-N-(4-hexylphenyl)-1,2,3,4-tetrahydronaphthalen-1-amine;butane;N-(4-hexylphenyl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-amine;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane?

The canonical SMILES for lithium;8-bromo-N-(4-hexylphenyl)-1,2,3,4-tetrahydronaphthalen-1-amine;butane;N-(4-hexylphenyl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-amine;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane is CC(C)OB1OC(C)(C)C(C)(C)O1.CCCCCCc1ccc(NC2CCCc3cccc(B4OC(C)(C)C(C)(C)O4)c32)cc1.CCCCCCc1ccc(NC2CCCc3cccc(Br)c32)cc1.[CH2-]CCC.[Li+].

What is the InChIKey of lithium;8-bromo-N-(4-hexylphenyl)-1,2,3,4-tetrahydronaphthalen-1-amine;butane;N-(4-hexylphenyl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-amine;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane?

The InChIKey is UDLIQMRIJIJMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40BNO2.C22H28BrN.C9H19BO3.C4H9.Li/c1-6-7-8-9-12-21-17-19-23(20-18-21)30-25-16-11-14-22-13-10-15-24(26(22)25)29-31-27(2,3)28(4,5)32-29;1-2-3-4-5-8-17-13-15-19(16-14-17)24-21-12-7-10-18-9-6-11-20(23)22(18)21;1-7(2)11-10-12-8(3,4)9(5,6)13-10;1-3-4-2;/h10,13,15,17-20,25,30H,6-9,11-12,14,16H2,1-5H3;6,9,11,13-16,21,24H,2-5,7-8,10,12H2,1H3;7H,1-6H3;1,3-4H2,2H3;/q;;;-1;+1.

What are the key properties of lithium;8-bromo-N-(4-hexylphenyl)-1,2,3,4-tetrahydronaphthalen-1-amine;butane;N-(4-hexylphenyl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-amine;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane?

lithium;8-bromo-N-(4-hexylphenyl)-1,2,3,4-tetrahydronaphthalen-1-amine;butane;N-(4-hexylphenyl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-amine;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane has a molecular weight of 1069.94 g/mol, XLogP of 14.28, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;8-bromo-N-(4-hexylphenyl)-1,2,3,4-tetrahydronaphthalen-1-amine;butane;N-(4-hexylphenyl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-amine;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane is sourced from PubChem (CID 162214645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).