2-pyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;[7-(9,9'-spirobi[fluorene]-2'-yl)phenanthren-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C69H46BF9N2O5S — CID 159369210

About 2-pyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;[7-(9,9'-spirobi[fluorene]-2'-yl)phenanthren-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;[7-(9,9'-spirobi[fluorene]-2'-yl)phenanthren-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 159369210) has the molecular formula C69H46BF9N2O5S and a molecular weight of 1197.00 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;[7-(9,9'-spirobi[fluorene]-2'-yl)phenanthren-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;[7-(9,9'-spirobi[fluorene]-2'-yl)phenanthren-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• PubChem CID: 159369210
• Molecular Formula: C69H46BF9N2O5S
• Molecular Weight: 1197.00 g/mol
• Exact Mass: 1196.31
• IUPAC Name: 2-pyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;[7-(9,9'-spirobi[fluorene]-2'-yl)phenanthren-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)(Oc1ccc2c(ccc3cc(-c4ccc5c(c4)C4(C6=C5C=C=C=C6)c5ccccc5-c5ccccc54)ccc32)c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C43H21F9O3S.C26H25BN2O2/c44-40(45,42(48,49)50)41(46,47)43(51,52)56(53,54)55-28-17-20-30-27(22-28)14-13-26-21-24(15-18-29(26)30)25-16-19-34-33-9-3-6-12-37(33)39(38(34)23-25)35-10-4-1-7-31(35)32-8-2-5-11-36(32)39;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/h1-2,4-5,7-23H;5-17H,1-4H3
• InChIKey: LJNHNTBXTQUAFN-UHFFFAOYSA-N
• XLogP: 17.02
• TPSA: 87.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1197.00
LogP ≤ 5	17.02
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': 'Polycyclic_aromatic_hydrocarbon_3', '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;[7-(9,9'-spirobi[fluorene]-2'-yl)phenanthren-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;[7-(9,9'-spirobi[fluorene]-2'-yl)phenanthren-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 159369210) is 2-pyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;[7-(9,9'-spirobi[fluorene]-2'-yl)phenanthren-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;[7-(9,9'-spirobi[fluorene]-2'-yl)phenanthren-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;[7-(9,9'-spirobi[fluorene]-2'-yl)phenanthren-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)(Oc1ccc2c(ccc3cc(-c4ccc5c(c4)C4(C6=C5C=C=C=C6)c5ccccc5-c5ccccc54)ccc32)c1)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;[7-(9,9'-spirobi[fluorene]-2'-yl)phenanthren-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The InChIKey is LJNHNTBXTQUAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H21F9O3S.C26H25BN2O2/c44-40(45,42(48,49)50)41(46,47)43(51,52)56(53,54)55-28-17-20-30-27(22-28)14-13-26-21-24(15-18-29(26)30)25-16-19-34-33-9-3-6-12-37(33)39(38(34)23-25)35-10-4-1-7-31(35)32-8-2-5-11-36(32)39;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/h1-2,4-5,7-23H;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;[7-(9,9'-spirobi[fluorene]-2'-yl)phenanthren-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;[7-(9,9'-spirobi[fluorene]-2'-yl)phenanthren-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 1197.00 g/mol, XLogP of 17.02, 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;[7-(9,9'-spirobi[fluorene]-2'-yl)phenanthren-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 159369210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).