3-(6-dodecyl-3,8-dipyridin-3-ylpyren-1-yl)pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;1,3,6-tribromo-8-dodecylpyrene

C82H90BBr3N4O2 — CID 158919487

About 3-(6-dodecyl-3,8-dipyridin-3-ylpyren-1-yl)pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;1,3,6-tribromo-8-dodecylpyrene

3-(6-dodecyl-3,8-dipyridin-3-ylpyren-1-yl)pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;1,3,6-tribromo-8-dodecylpyrene (PubChem CID 158919487) has the molecular formula C82H90BBr3N4O2 and a molecular weight of 1414.17 g/mol. Its IUPAC name is 3-(6-dodecyl-3,8-dipyridin-3-ylpyren-1-yl)pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;1,3,6-tribromo-8-dodecylpyrene.

Molecular Properties

• Compound Name: 3-(6-dodecyl-3,8-dipyridin-3-ylpyren-1-yl)pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;1,3,6-tribromo-8-dodecylpyrene
• PubChem CID: 158919487
• Molecular Formula: C82H90BBr3N4O2
• Molecular Weight: 1414.17 g/mol
• Exact Mass: 1410.47
• IUPAC Name: 3-(6-dodecyl-3,8-dipyridin-3-ylpyren-1-yl)pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;1,3,6-tribromo-8-dodecylpyrene
• SMILES: CC1(C)OB(c2cccnc2)OC1(C)C.CCCCCCCCCCCCc1cc(-c2cccnc2)c2ccc3c(-c4cccnc4)cc(-c4cccnc4)c4ccc1c2c43.CCCCCCCCCCCCc1cc(Br)c2ccc3c(Br)cc(Br)c4ccc1c2c34
• InChI: InChI=1S/C43H43N3.C28H31Br3.C11H16BNO2/c1-2-3-4-5-6-7-8-9-10-11-15-31-26-39(32-16-12-23-44-28-32)36-21-22-38-41(34-18-14-25-46-30-34)27-40(33-17-13-24-45-29-33)37-20-19-35(31)42(36)43(37)38;1-2-3-4-5-6-7-8-9-10-11-12-19-17-24(29)21-15-16-23-26(31)18-25(30)22-14-13-20(19)27(21)28(22)23;1-10(2)11(3,4)15-12(14-10)9-6-5-7-13-8-9/h12-14,16-30H,2-11,15H2,1H3;13-18H,2-12H2,1H3;5-8H,1-4H3
• InChIKey: JHQSKHIXCFHDGU-UHFFFAOYSA-N
• XLogP: 24.95
• TPSA: 70.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 26
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1414.17
LogP ≤ 5	24.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(6-dodecyl-3,8-dipyridin-3-ylpyren-1-yl)pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;1,3,6-tribromo-8-dodecylpyrene?

The IUPAC name of 3-(6-dodecyl-3,8-dipyridin-3-ylpyren-1-yl)pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;1,3,6-tribromo-8-dodecylpyrene (CID 158919487) is 3-(6-dodecyl-3,8-dipyridin-3-ylpyren-1-yl)pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;1,3,6-tribromo-8-dodecylpyrene.

What is the SMILES notation for 3-(6-dodecyl-3,8-dipyridin-3-ylpyren-1-yl)pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;1,3,6-tribromo-8-dodecylpyrene?

The canonical SMILES for 3-(6-dodecyl-3,8-dipyridin-3-ylpyren-1-yl)pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;1,3,6-tribromo-8-dodecylpyrene is CC1(C)OB(c2cccnc2)OC1(C)C.CCCCCCCCCCCCc1cc(-c2cccnc2)c2ccc3c(-c4cccnc4)cc(-c4cccnc4)c4ccc1c2c43.CCCCCCCCCCCCc1cc(Br)c2ccc3c(Br)cc(Br)c4ccc1c2c34.

What is the InChIKey of 3-(6-dodecyl-3,8-dipyridin-3-ylpyren-1-yl)pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;1,3,6-tribromo-8-dodecylpyrene?

The InChIKey is JHQSKHIXCFHDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43N3.C28H31Br3.C11H16BNO2/c1-2-3-4-5-6-7-8-9-10-11-15-31-26-39(32-16-12-23-44-28-32)36-21-22-38-41(34-18-14-25-46-30-34)27-40(33-17-13-24-45-29-33)37-20-19-35(31)42(36)43(37)38;1-2-3-4-5-6-7-8-9-10-11-12-19-17-24(29)21-15-16-23-26(31)18-25(30)22-14-13-20(19)27(21)28(22)23;1-10(2)11(3,4)15-12(14-10)9-6-5-7-13-8-9/h12-14,16-30H,2-11,15H2,1H3;13-18H,2-12H2,1H3;5-8H,1-4H3.

What are the key properties of 3-(6-dodecyl-3,8-dipyridin-3-ylpyren-1-yl)pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;1,3,6-tribromo-8-dodecylpyrene?

3-(6-dodecyl-3,8-dipyridin-3-ylpyren-1-yl)pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;1,3,6-tribromo-8-dodecylpyrene has a molecular weight of 1414.17 g/mol, XLogP of 24.95, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-dodecyl-3,8-dipyridin-3-ylpyren-1-yl)pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;1,3,6-tribromo-8-dodecylpyrene is sourced from PubChem (CID 158919487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).