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

C93H84B2BrLiN2O5 — CID 158026856

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

lithium;3-bromo-9-(9,9'-spirobi[fluorene]-2-yl)carbazole;butane;9-(9,9'-spirobi[fluorene]-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane (PubChem CID 158026856) has the molecular formula C93H84B2BrLiN2O5 and a molecular weight of 1418.17 g/mol. Its IUPAC name is lithium;3-bromo-9-(9,9'-spirobi[fluorene]-2-yl)carbazole;butane;9-(9,9'-spirobi[fluorene]-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: lithium;3-bromo-9-(9,9'-spirobi[fluorene]-2-yl)carbazole;butane;9-(9,9'-spirobi[fluorene]-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane
• PubChem CID: 158026856
• Molecular Formula: C93H84B2BrLiN2O5
• Molecular Weight: 1418.17 g/mol
• Exact Mass: 1416.59
• IUPAC Name: lithium;3-bromo-9-(9,9'-spirobi[fluorene]-2-yl)carbazole;butane;9-(9,9'-spirobi[fluorene]-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane
• SMILES: Brc1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2.CC(C)OB1OC(C)(C)C(C)(C)O1.CC1(C)OB(c2ccc3c(c2)c2ccccc2n3-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)OC1(C)C.[CH2-]CCC.[Li+]
• InChI: InChI=1S/C43H34BNO2.C37H22BrN.C9H19BO3.C4H9.Li/c1-41(2)42(3,4)47-44(46-41)27-21-24-40-34(25-27)33-16-8-12-20-39(33)45(40)28-22-23-32-31-15-7-11-19-37(31)43(38(32)26-28)35-17-9-5-13-29(35)30-14-6-10-18-36(30)43;38-23-17-20-36-30(21-23)29-12-4-8-16-35(29)39(36)24-18-19-28-27-11-3-7-15-33(27)37(34(28)22-24)31-13-5-1-9-25(31)26-10-2-6-14-32(26)37;1-7(2)11-10-12-8(3,4)9(5,6)13-10;1-3-4-2;/h5-26H,1-4H3;1-22H;7H,1-6H3;1,3-4H2,2H3;/q;;;-1;+1
• InChIKey: JEDOIFOQMKDMQP-UHFFFAOYSA-N
• XLogP: 19.94
• TPSA: 56.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1418.17
LogP ≤ 5	19.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of lithium;3-bromo-9-(9,9'-spirobi[fluorene]-2-yl)carbazole;butane;9-(9,9'-spirobi[fluorene]-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane (CID 158026856) is lithium;3-bromo-9-(9,9'-spirobi[fluorene]-2-yl)carbazole;butane;9-(9,9'-spirobi[fluorene]-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane.

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

The canonical SMILES for lithium;3-bromo-9-(9,9'-spirobi[fluorene]-2-yl)carbazole;butane;9-(9,9'-spirobi[fluorene]-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane is Brc1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2.CC(C)OB1OC(C)(C)C(C)(C)O1.CC1(C)OB(c2ccc3c(c2)c2ccccc2n3-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)OC1(C)C.[CH2-]CCC.[Li+].

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

The InChIKey is JEDOIFOQMKDMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H34BNO2.C37H22BrN.C9H19BO3.C4H9.Li/c1-41(2)42(3,4)47-44(46-41)27-21-24-40-34(25-27)33-16-8-12-20-39(33)45(40)28-22-23-32-31-15-7-11-19-37(31)43(38(32)26-28)35-17-9-5-13-29(35)30-14-6-10-18-36(30)43;38-23-17-20-36-30(21-23)29-12-4-8-16-35(29)39(36)24-18-19-28-27-11-3-7-15-33(27)37(34(28)22-24)31-13-5-1-9-25(31)26-10-2-6-14-32(26)37;1-7(2)11-10-12-8(3,4)9(5,6)13-10;1-3-4-2;/h5-26H,1-4H3;1-22H;7H,1-6H3;1,3-4H2,2H3;/q;;;-1;+1.

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

lithium;3-bromo-9-(9,9'-spirobi[fluorene]-2-yl)carbazole;butane;9-(9,9'-spirobi[fluorene]-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane has a molecular weight of 1418.17 g/mol, XLogP of 19.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;3-bromo-9-(9,9'-spirobi[fluorene]-2-yl)carbazole;butane;9-(9,9'-spirobi[fluorene]-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane is sourced from PubChem (CID 158026856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).