12-(4-bromo-2,3,5,6-tetradeuteriophenyl)-[1]benzothiolo[2,3-a]carbazole;methane;12-[2,3,5,6-tetradeuterio-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C68H72B3BrN2O6S2 — CID 165099462

About 12-(4-bromo-2,3,5,6-tetradeuteriophenyl)-[1]benzothiolo[2,3-a]carbazole;methane;12-[2,3,5,6-tetradeuterio-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

12-(4-bromo-2,3,5,6-tetradeuteriophenyl)-[1]benzothiolo[2,3-a]carbazole;methane;12-[2,3,5,6-tetradeuterio-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 165099462) has the molecular formula C68H72B3BrN2O6S2 and a molecular weight of 1197.85 g/mol. Its IUPAC name is 12-(4-bromo-2,3,5,6-tetradeuteriophenyl)-[1]benzothiolo[2,3-a]carbazole;methane;12-[2,3,5,6-tetradeuterio-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole;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: 12-(4-bromo-2,3,5,6-tetradeuteriophenyl)-[1]benzothiolo[2,3-a]carbazole;methane;12-[2,3,5,6-tetradeuterio-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 165099462
• Molecular Formula: C68H72B3BrN2O6S2
• Molecular Weight: 1197.85 g/mol
• Exact Mass: 1196.48
• IUPAC Name: 12-(4-bromo-2,3,5,6-tetradeuteriophenyl)-[1]benzothiolo[2,3-a]carbazole;methane;12-[2,3,5,6-tetradeuterio-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: C.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.[2H]c1c([2H])c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c([2H])c([2H])c1B1OC(C)(C)C(C)(C)O1.[2H]c1c([2H])c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c([2H])c([2H])c1Br
• InChI: InChI=1S/C30H26BNO2S.C24H14BrNS.C12H24B2O4.2CH4/c1-29(2)30(3,4)34-31(33-29)19-13-15-20(16-14-19)32-25-11-7-5-9-21(25)23-17-18-24-22-10-6-8-12-26(22)35-28(24)27(23)32;25-15-9-11-16(12-10-15)26-21-7-3-1-5-17(21)19-13-14-20-18-6-2-4-8-22(18)27-24(20)23(19)26;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;;/h5-18H,1-4H3;1-14H;1-8H3;2*1H4/i13D,14D,15D,16D;9D,10D,11D,12D
• InChIKey: YBRUKFUUHZYLCF-OLSYFKIMSA-N
• XLogP: 18.89
• TPSA: 65.24 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1197.85
LogP ≤ 5	18.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-(4-bromo-2,3,5,6-tetradeuteriophenyl)-[1]benzothiolo[2,3-a]carbazole;methane;12-[2,3,5,6-tetradeuterio-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole;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 12-(4-bromo-2,3,5,6-tetradeuteriophenyl)-[1]benzothiolo[2,3-a]carbazole;methane;12-[2,3,5,6-tetradeuterio-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 165099462) is 12-(4-bromo-2,3,5,6-tetradeuteriophenyl)-[1]benzothiolo[2,3-a]carbazole;methane;12-[2,3,5,6-tetradeuterio-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole;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 12-(4-bromo-2,3,5,6-tetradeuteriophenyl)-[1]benzothiolo[2,3-a]carbazole;methane;12-[2,3,5,6-tetradeuterio-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole;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 12-(4-bromo-2,3,5,6-tetradeuteriophenyl)-[1]benzothiolo[2,3-a]carbazole;methane;12-[2,3,5,6-tetradeuterio-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is C.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.[2H]c1c([2H])c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c([2H])c([2H])c1B1OC(C)(C)C(C)(C)O1.[2H]c1c([2H])c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c([2H])c([2H])c1Br.

What is the InChIKey of 12-(4-bromo-2,3,5,6-tetradeuteriophenyl)-[1]benzothiolo[2,3-a]carbazole;methane;12-[2,3,5,6-tetradeuterio-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is YBRUKFUUHZYLCF-OLSYFKIMSA-N. The full InChI is InChI=1S/C30H26BNO2S.C24H14BrNS.C12H24B2O4.2CH4/c1-29(2)30(3,4)34-31(33-29)19-13-15-20(16-14-19)32-25-11-7-5-9-21(25)23-17-18-24-22-10-6-8-12-26(22)35-28(24)27(23)32;25-15-9-11-16(12-10-15)26-21-7-3-1-5-17(21)19-13-14-20-18-6-2-4-8-22(18)27-24(20)23(19)26;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;;/h5-18H,1-4H3;1-14H;1-8H3;2*1H4/i13D,14D,15D,16D;9D,10D,11D,12D;;;.

What are the key properties of 12-(4-bromo-2,3,5,6-tetradeuteriophenyl)-[1]benzothiolo[2,3-a]carbazole;methane;12-[2,3,5,6-tetradeuterio-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

12-(4-bromo-2,3,5,6-tetradeuteriophenyl)-[1]benzothiolo[2,3-a]carbazole;methane;12-[2,3,5,6-tetradeuterio-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole;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 1197.85 g/mol, XLogP of 18.89, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-bromo-2,3,5,6-tetradeuteriophenyl)-[1]benzothiolo[2,3-a]carbazole;methane;12-[2,3,5,6-tetradeuterio-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole;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 165099462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).