2-pyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;[6-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C65H46BF9N2O5S — CID 159686268

About 2-pyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;[6-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

2-pyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;[6-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 159686268) has the molecular formula C65H46BF9N2O5S and a molecular weight of 1148.95 g/mol. Its IUPAC name is 2-pyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;[6-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

• Compound Name: 2-pyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;[6-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• PubChem CID: 159686268
• Molecular Formula: C65H46BF9N2O5S
• Molecular Weight: 1148.95 g/mol
• Exact Mass: 1148.31
• IUPAC Name: 2-pyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;[6-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• SMILES: CC1(C)OB(c2ccc(-c3cc(-c4ccccn4)nc4ccccc34)cc2)OC1(C)C.O=S(=O)(Oc1ccc2cc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)ccc2c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C39H21F9O3S.C26H25BN2O2/c40-36(41,38(44,45)46)37(42,43)39(47,48)52(49,50)51-26-17-15-23-19-22(13-14-24(23)20-26)25-16-18-30-29-9-3-6-12-33(29)35(34(30)21-25)31-10-4-1-7-27(31)28-8-2-5-11-32(28)35;1-25(2)26(3,4)31-27(30-25)19-14-12-18(13-15-19)21-17-24(23-11-7-8-16-28-23)29-22-10-6-5-9-20(21)22/h1-21H;5-17H,1-4H3
• InChIKey: MVVKFUQWJHXIHC-UHFFFAOYSA-N
• XLogP: 16.25
• TPSA: 87.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1148.95
LogP ≤ 5	16.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;[6-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The IUPAC name of 2-pyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;[6-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 159686268) is 2-pyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;[6-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

What is the SMILES notation for 2-pyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;[6-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The canonical SMILES for 2-pyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;[6-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CC1(C)OB(c2ccc(-c3cc(-c4ccccn4)nc4ccccc34)cc2)OC1(C)C.O=S(=O)(Oc1ccc2cc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)ccc2c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 2-pyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;[6-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The InChIKey is MVVKFUQWJHXIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H21F9O3S.C26H25BN2O2/c40-36(41,38(44,45)46)37(42,43)39(47,48)52(49,50)51-26-17-15-23-19-22(13-14-24(23)20-26)25-16-18-30-29-9-3-6-12-33(29)35(34(30)21-25)31-10-4-1-7-27(31)28-8-2-5-11-32(28)35;1-25(2)26(3,4)31-27(30-25)19-14-12-18(13-15-19)21-17-24(23-11-7-8-16-28-23)29-22-10-6-5-9-20(21)22/h1-21H;5-17H,1-4H3.

What are the key properties of 2-pyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;[6-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

2-pyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;[6-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 1148.95 g/mol, XLogP of 16.25, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-pyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;[6-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 159686268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).