lithium;1-bromo-9,9'-spirobi[fluorene];butane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(9,9'-spirobi[fluorene]-1'-yl)-1,3,2-dioxaborolane

C69H70B2BrLiO5 — CID 157262612

About lithium;1-bromo-9,9'-spirobi[fluorene];butane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(9,9'-spirobi[fluorene]-1'-yl)-1,3,2-dioxaborolane

lithium;1-bromo-9,9'-spirobi[fluorene];butane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(9,9'-spirobi[fluorene]-1'-yl)-1,3,2-dioxaborolane (PubChem CID 157262612) has the molecular formula C69H70B2BrLiO5 and a molecular weight of 1087.78 g/mol. Its IUPAC name is lithium;1-bromo-9,9'-spirobi[fluorene];butane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(9,9'-spirobi[fluorene]-1'-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: lithium;1-bromo-9,9'-spirobi[fluorene];butane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(9,9'-spirobi[fluorene]-1'-yl)-1,3,2-dioxaborolane
• PubChem CID: 157262612
• Molecular Formula: C69H70B2BrLiO5
• Molecular Weight: 1087.78 g/mol
• Exact Mass: 1086.48
• IUPAC Name: lithium;1-bromo-9,9'-spirobi[fluorene];butane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(9,9'-spirobi[fluorene]-1'-yl)-1,3,2-dioxaborolane
• SMILES: Brc1cccc2c1C1(c3ccccc3-c3ccccc31)c1ccccc1-2.CC(C)OB1OC(C)(C)C(C)(C)O1.CC1(C)OB(c2cccc3c2C2(c4ccccc4-c4ccccc42)c2ccccc2-3)OC1(C)C.[CH2-]CCC.[Li+]
• InChI: InChI=1S/C31H27BO2.C25H15Br.C9H19BO3.C4H9.Li/c1-29(2)30(3,4)34-32(33-29)27-19-11-15-23-22-14-7-10-18-26(22)31(28(23)27)24-16-8-5-12-20(24)21-13-6-9-17-25(21)31;26-23-15-7-11-19-18-10-3-6-14-22(18)25(24(19)23)20-12-4-1-8-16(20)17-9-2-5-13-21(17)25;1-7(2)11-10-12-8(3,4)9(5,6)13-10;1-3-4-2;/h5-19H,1-4H3;1-15H;7H,1-6H3;1,3-4H2,2H3;/q;;;-1;+1
• InChIKey: MKUYPJWBXDVDEY-UHFFFAOYSA-N
• XLogP: 13.75
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1087.78
LogP ≤ 5	13.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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;1-bromo-9,9'-spirobi[fluorene];butane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(9,9'-spirobi[fluorene]-1'-yl)-1,3,2-dioxaborolane?

The IUPAC name of lithium;1-bromo-9,9'-spirobi[fluorene];butane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(9,9'-spirobi[fluorene]-1'-yl)-1,3,2-dioxaborolane (CID 157262612) is lithium;1-bromo-9,9'-spirobi[fluorene];butane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(9,9'-spirobi[fluorene]-1'-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for lithium;1-bromo-9,9'-spirobi[fluorene];butane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(9,9'-spirobi[fluorene]-1'-yl)-1,3,2-dioxaborolane?

The canonical SMILES for lithium;1-bromo-9,9'-spirobi[fluorene];butane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(9,9'-spirobi[fluorene]-1'-yl)-1,3,2-dioxaborolane is Brc1cccc2c1C1(c3ccccc3-c3ccccc31)c1ccccc1-2.CC(C)OB1OC(C)(C)C(C)(C)O1.CC1(C)OB(c2cccc3c2C2(c4ccccc4-c4ccccc42)c2ccccc2-3)OC1(C)C.[CH2-]CCC.[Li+].

What is the InChIKey of lithium;1-bromo-9,9'-spirobi[fluorene];butane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(9,9'-spirobi[fluorene]-1'-yl)-1,3,2-dioxaborolane?

The InChIKey is MKUYPJWBXDVDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27BO2.C25H15Br.C9H19BO3.C4H9.Li/c1-29(2)30(3,4)34-32(33-29)27-19-11-15-23-22-14-7-10-18-26(22)31(28(23)27)24-16-8-5-12-20(24)21-13-6-9-17-25(21)31;26-23-15-7-11-19-18-10-3-6-14-22(18)25(24(19)23)20-12-4-1-8-16(20)17-9-2-5-13-21(17)25;1-7(2)11-10-12-8(3,4)9(5,6)13-10;1-3-4-2;/h5-19H,1-4H3;1-15H;7H,1-6H3;1,3-4H2,2H3;/q;;;-1;+1.

What are the key properties of lithium;1-bromo-9,9'-spirobi[fluorene];butane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(9,9'-spirobi[fluorene]-1'-yl)-1,3,2-dioxaborolane?

lithium;1-bromo-9,9'-spirobi[fluorene];butane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(9,9'-spirobi[fluorene]-1'-yl)-1,3,2-dioxaborolane has a molecular weight of 1087.78 g/mol, XLogP of 13.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;1-bromo-9,9'-spirobi[fluorene];butane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(9,9'-spirobi[fluorene]-1'-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 157262612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).