2,7-dibromo-9-[9,9-didodecyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]carbazole

C55H74BBr2NO2 — CID 177385648

About 2,7-dibromo-9-[9,9-didodecyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]carbazole

2,7-dibromo-9-[9,9-didodecyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]carbazole (PubChem CID 177385648) has the molecular formula C55H74BBr2NO2 and a molecular weight of 951.82 g/mol. Its IUPAC name is 2,7-dibromo-9-[9,9-didodecyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]carbazole.

Molecular Properties

• Compound Name: 2,7-dibromo-9-[9,9-didodecyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]carbazole
• PubChem CID: 177385648
• Molecular Formula: C55H74BBr2NO2
• Molecular Weight: 951.82 g/mol
• Exact Mass: 949.42
• IUPAC Name: 2,7-dibromo-9-[9,9-didodecyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]carbazole
• SMILES: CCCCCCCCCCCCC1(CCCCCCCCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(-n3c4cc(Br)ccc4c4ccc(Br)cc43)cc21
• InChI: InChI=1S/C55H74BBr2NO2/c1-7-9-11-13-15-17-19-21-23-25-35-55(36-26-24-22-20-18-16-14-12-10-8-2)49-37-41(56-60-53(3,4)54(5,6)61-56)27-31-45(49)46-34-30-44(40-50(46)55)59-51-38-42(57)28-32-47(51)48-33-29-43(58)39-52(48)59/h27-34,37-40H,7-26,35-36H2,1-6H3
• InChIKey: KAVJYBJDPOUKKI-UHFFFAOYSA-N
• XLogP: 17.50
• TPSA: 23.39 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 24
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	951.82
LogP ≤ 5	17.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,7-dibromo-9-[9,9-didodecyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]carbazole?

The IUPAC name of 2,7-dibromo-9-[9,9-didodecyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]carbazole (CID 177385648) is 2,7-dibromo-9-[9,9-didodecyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]carbazole.

What is the SMILES notation for 2,7-dibromo-9-[9,9-didodecyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]carbazole?

The canonical SMILES for 2,7-dibromo-9-[9,9-didodecyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]carbazole is CCCCCCCCCCCCC1(CCCCCCCCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(-n3c4cc(Br)ccc4c4ccc(Br)cc43)cc21.

What is the InChIKey of 2,7-dibromo-9-[9,9-didodecyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]carbazole?

The InChIKey is KAVJYBJDPOUKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H74BBr2NO2/c1-7-9-11-13-15-17-19-21-23-25-35-55(36-26-24-22-20-18-16-14-12-10-8-2)49-37-41(56-60-53(3,4)54(5,6)61-56)27-31-45(49)46-34-30-44(40-50(46)55)59-51-38-42(57)28-32-47(51)48-33-29-43(58)39-52(48)59/h27-34,37-40H,7-26,35-36H2,1-6H3.

What are the key properties of 2,7-dibromo-9-[9,9-didodecyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]carbazole?

2,7-dibromo-9-[9,9-didodecyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]carbazole has a molecular weight of 951.82 g/mol, XLogP of 17.50, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7-dibromo-9-[9,9-didodecyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]carbazole is sourced from PubChem (CID 177385648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).