4'-bromo-4-chlorospiro[fluorene-9,9'-thioxanthene];2-[4-(2,5-dichlorospiro[fluorene-9,9'-thioxanthene]-4'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C110H91B3BrCl3N6O6S2 — CID 161444335

About 4'-bromo-4-chlorospiro[fluorene-9,9'-thioxanthene];2-[4-(2,5-dichlorospiro[fluorene-9,9'-thioxanthene]-4'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

4'-bromo-4-chlorospiro[fluorene-9,9'-thioxanthene];2-[4-(2,5-dichlorospiro[fluorene-9,9'-thioxanthene]-4'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 161444335) has the molecular formula C110H91B3BrCl3N6O6S2 and a molecular weight of 1875.81 g/mol. Its IUPAC name is 4'-bromo-4-chlorospiro[fluorene-9,9'-thioxanthene];2-[4-(2,5-dichlorospiro[fluorene-9,9'-thioxanthene]-4'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;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: 4'-bromo-4-chlorospiro[fluorene-9,9'-thioxanthene];2-[4-(2,5-dichlorospiro[fluorene-9,9'-thioxanthene]-4'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 161444335
• Molecular Formula: C110H91B3BrCl3N6O6S2
• Molecular Weight: 1875.81 g/mol
• Exact Mass: 1872.50
• IUPAC Name: 4'-bromo-4-chlorospiro[fluorene-9,9'-thioxanthene];2-[4-(2,5-dichlorospiro[fluorene-9,9'-thioxanthene]-4'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;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(c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)OC1(C)C.Clc1ccc2c(c1)C1(c3ccccc3Sc3c(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)cccc31)c1cccc(Cl)c1-2.Clc1cccc2c1-c1ccccc1C21c2ccccc2Sc2c(Br)cccc21
• InChI: InChI=1S/C46H27Cl2N3S.C27H26BN3O2.C25H14BrClS.C12H24B2O4/c47-32-25-26-34-38(27-32)46(36-17-10-19-39(48)41(34)36)35-16-7-8-20-40(35)52-42-33(15-9-18-37(42)46)28-21-23-31(24-22-28)45-50-43(29-11-3-1-4-12-29)49-44(51-45)30-13-5-2-6-14-30;1-26(2)27(3,4)33-28(32-26)22-17-15-21(16-18-22)25-30-23(19-11-7-5-8-12-19)29-24(31-25)20-13-9-6-10-14-20;26-20-12-5-11-19-24(20)28-22-14-4-3-9-17(22)25(19)16-8-2-1-7-15(16)23-18(25)10-6-13-21(23)27;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h1-27H;5-18H,1-4H3;1-14H;1-8H3
• InChIKey: VZRRVAMVZHUGGD-UHFFFAOYSA-N
• XLogP: 28.03
• TPSA: 132.72 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1875.81
LogP ≤ 5	28.03
H-Bond Donors ≤ 5	0
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 4'-bromo-4-chlorospiro[fluorene-9,9'-thioxanthene];2-[4-(2,5-dichlorospiro[fluorene-9,9'-thioxanthene]-4'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;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 4'-bromo-4-chlorospiro[fluorene-9,9'-thioxanthene];2-[4-(2,5-dichlorospiro[fluorene-9,9'-thioxanthene]-4'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 161444335) is 4'-bromo-4-chlorospiro[fluorene-9,9'-thioxanthene];2-[4-(2,5-dichlorospiro[fluorene-9,9'-thioxanthene]-4'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;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 4'-bromo-4-chlorospiro[fluorene-9,9'-thioxanthene];2-[4-(2,5-dichlorospiro[fluorene-9,9'-thioxanthene]-4'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;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 4'-bromo-4-chlorospiro[fluorene-9,9'-thioxanthene];2-[4-(2,5-dichlorospiro[fluorene-9,9'-thioxanthene]-4'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;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(c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)OC1(C)C.Clc1ccc2c(c1)C1(c3ccccc3Sc3c(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)cccc31)c1cccc(Cl)c1-2.Clc1cccc2c1-c1ccccc1C21c2ccccc2Sc2c(Br)cccc21.

What is the InChIKey of 4'-bromo-4-chlorospiro[fluorene-9,9'-thioxanthene];2-[4-(2,5-dichlorospiro[fluorene-9,9'-thioxanthene]-4'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is VZRRVAMVZHUGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27Cl2N3S.C27H26BN3O2.C25H14BrClS.C12H24B2O4/c47-32-25-26-34-38(27-32)46(36-17-10-19-39(48)41(34)36)35-16-7-8-20-40(35)52-42-33(15-9-18-37(42)46)28-21-23-31(24-22-28)45-50-43(29-11-3-1-4-12-29)49-44(51-45)30-13-5-2-6-14-30;1-26(2)27(3,4)33-28(32-26)22-17-15-21(16-18-22)25-30-23(19-11-7-5-8-12-19)29-24(31-25)20-13-9-6-10-14-20;26-20-12-5-11-19-24(20)28-22-14-4-3-9-17(22)25(19)16-8-2-1-7-15(16)23-18(25)10-6-13-21(23)27;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h1-27H;5-18H,1-4H3;1-14H;1-8H3.

What are the key properties of 4'-bromo-4-chlorospiro[fluorene-9,9'-thioxanthene];2-[4-(2,5-dichlorospiro[fluorene-9,9'-thioxanthene]-4'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

4'-bromo-4-chlorospiro[fluorene-9,9'-thioxanthene];2-[4-(2,5-dichlorospiro[fluorene-9,9'-thioxanthene]-4'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;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 1875.81 g/mol, XLogP of 28.03, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4'-bromo-4-chlorospiro[fluorene-9,9'-thioxanthene];2-[4-(2,5-dichlorospiro[fluorene-9,9'-thioxanthene]-4'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;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 161444335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).