5-bromo-2-chlorospiro[fluorene-9,9'-thioxanthene];4-(7-chlorospiro[fluorene-9,9'-thioxanthene]-4-yl)benzonitrile;(4-cyanophenyl)boronic acid;4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C114H92B4BrCl2N3O8S3 — CID 159702515

About 5-bromo-2-chlorospiro[fluorene-9,9'-thioxanthene];4-(7-chlorospiro[fluorene-9,9'-thioxanthene]-4-yl)benzonitrile;(4-cyanophenyl)boronic acid;4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

5-bromo-2-chlorospiro[fluorene-9,9'-thioxanthene];4-(7-chlorospiro[fluorene-9,9'-thioxanthene]-4-yl)benzonitrile;(4-cyanophenyl)boronic acid;4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 159702515) has the molecular formula C114H92B4BrCl2N3O8S3 and a molecular weight of 1922.26 g/mol. Its IUPAC name is 5-bromo-2-chlorospiro[fluorene-9,9'-thioxanthene];4-(7-chlorospiro[fluorene-9,9'-thioxanthene]-4-yl)benzonitrile;(4-cyanophenyl)boronic acid;4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 5-bromo-2-chlorospiro[fluorene-9,9'-thioxanthene];4-(7-chlorospiro[fluorene-9,9'-thioxanthene]-4-yl)benzonitrile;(4-cyanophenyl)boronic acid;4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 159702515
• Molecular Formula: C114H92B4BrCl2N3O8S3
• Molecular Weight: 1922.26 g/mol
• Exact Mass: 1919.50
• IUPAC Name: 5-bromo-2-chlorospiro[fluorene-9,9'-thioxanthene];4-(7-chlorospiro[fluorene-9,9'-thioxanthene]-4-yl)benzonitrile;(4-cyanophenyl)boronic acid;4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3c(c2)C2(c4ccccc4Sc4ccccc42)c2cccc(-c4ccc(C#N)cc4)c2-3)OC1(C)C.Clc1ccc2c(c1)C1(c3ccccc3Sc3ccccc31)c1cccc(Br)c1-2.N#Cc1ccc(-c2cccc3c2-c2ccc(Cl)cc2C32c3ccccc3Sc3ccccc32)cc1.N#Cc1ccc(B(O)O)cc1
• InChI: InChI=1S/C38H30BNO2S.C32H18ClNS.C25H14BrClS.C12H24B2O4.C7H6BNO2/c1-36(2)37(3,4)42-39(41-36)26-20-21-28-32(22-26)38(29-11-5-7-14-33(29)43-34-15-8-6-12-30(34)38)31-13-9-10-27(35(28)31)25-18-16-24(23-40)17-19-25;33-22-16-17-24-28(18-22)32(25-7-1-3-10-29(25)35-30-11-4-2-8-26(30)32)27-9-5-6-23(31(24)27)21-14-12-20(19-34)13-15-21;26-21-9-5-8-19-24(21)16-13-12-15(27)14-20(16)25(19)17-6-1-3-10-22(17)28-23-11-4-2-7-18(23)25;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;9-5-6-1-3-7(4-2-6)8(10)11/h5-22H,1-4H3;1-18H;1-14H;1-8H3;1-4,10-11H
• InChIKey: MXUMBUGKXQRKEC-UHFFFAOYSA-N
• XLogP: 26.48
• TPSA: 167.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1922.26
LogP ≤ 5	26.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chlorospiro[fluorene-9,9'-thioxanthene];4-(7-chlorospiro[fluorene-9,9'-thioxanthene]-4-yl)benzonitrile;(4-cyanophenyl)boronic acid;4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 5-bromo-2-chlorospiro[fluorene-9,9'-thioxanthene];4-(7-chlorospiro[fluorene-9,9'-thioxanthene]-4-yl)benzonitrile;(4-cyanophenyl)boronic acid;4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 159702515) is 5-bromo-2-chlorospiro[fluorene-9,9'-thioxanthene];4-(7-chlorospiro[fluorene-9,9'-thioxanthene]-4-yl)benzonitrile;(4-cyanophenyl)boronic acid;4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 5-bromo-2-chlorospiro[fluorene-9,9'-thioxanthene];4-(7-chlorospiro[fluorene-9,9'-thioxanthene]-4-yl)benzonitrile;(4-cyanophenyl)boronic acid;4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 5-bromo-2-chlorospiro[fluorene-9,9'-thioxanthene];4-(7-chlorospiro[fluorene-9,9'-thioxanthene]-4-yl)benzonitrile;(4-cyanophenyl)boronic acid;4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3c(c2)C2(c4ccccc4Sc4ccccc42)c2cccc(-c4ccc(C#N)cc4)c2-3)OC1(C)C.Clc1ccc2c(c1)C1(c3ccccc3Sc3ccccc31)c1cccc(Br)c1-2.N#Cc1ccc(-c2cccc3c2-c2ccc(Cl)cc2C32c3ccccc3Sc3ccccc32)cc1.N#Cc1ccc(B(O)O)cc1.

What is the InChIKey of 5-bromo-2-chlorospiro[fluorene-9,9'-thioxanthene];4-(7-chlorospiro[fluorene-9,9'-thioxanthene]-4-yl)benzonitrile;(4-cyanophenyl)boronic acid;4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is MXUMBUGKXQRKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30BNO2S.C32H18ClNS.C25H14BrClS.C12H24B2O4.C7H6BNO2/c1-36(2)37(3,4)42-39(41-36)26-20-21-28-32(22-26)38(29-11-5-7-14-33(29)43-34-15-8-6-12-30(34)38)31-13-9-10-27(35(28)31)25-18-16-24(23-40)17-19-25;33-22-16-17-24-28(18-22)32(25-7-1-3-10-29(25)35-30-11-4-2-8-26(30)32)27-9-5-6-23(31(24)27)21-14-12-20(19-34)13-15-21;26-21-9-5-8-19-24(21)16-13-12-15(27)14-20(16)25(19)17-6-1-3-10-22(17)28-23-11-4-2-7-18(23)25;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;9-5-6-1-3-7(4-2-6)8(10)11/h5-22H,1-4H3;1-18H;1-14H;1-8H3;1-4,10-11H.

What are the key properties of 5-bromo-2-chlorospiro[fluorene-9,9'-thioxanthene];4-(7-chlorospiro[fluorene-9,9'-thioxanthene]-4-yl)benzonitrile;(4-cyanophenyl)boronic acid;4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

5-bromo-2-chlorospiro[fluorene-9,9'-thioxanthene];4-(7-chlorospiro[fluorene-9,9'-thioxanthene]-4-yl)benzonitrile;(4-cyanophenyl)boronic acid;4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1922.26 g/mol, XLogP of 26.48, 5 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-chlorospiro[fluorene-9,9'-thioxanthene];4-(7-chlorospiro[fluorene-9,9'-thioxanthene]-4-yl)benzonitrile;(4-cyanophenyl)boronic acid;4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 159702515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).