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

C112H76BF9N4O5S — CID 159821493

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

2-pyridin-2-yl-4-[4-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]quinoline;2-pyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 159821493) has the molecular formula C112H76BF9N4O5S and a molecular weight of 1771.72 g/mol. Its IUPAC name is 2-pyridin-2-yl-4-[4-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]quinoline;2-pyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

• Compound Name: 2-pyridin-2-yl-4-[4-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]quinoline;2-pyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• PubChem CID: 159821493
• Molecular Formula: C112H76BF9N4O5S
• Molecular Weight: 1771.72 g/mol
• Exact Mass: 1770.55
• IUPAC Name: 2-pyridin-2-yl-4-[4-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]quinoline;2-pyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl] 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)(Oc1ccc(-c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccccc32)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1ccc(-c2cc(-c3ccc(-c4ccc(-c5cccc6c5-c5ccccc5C65c6ccccc6-c6ccccc65)cc4)cc3)c3ccccc3n2)nc1
• InChI: InChI=1S/C51H32N2.C35H19F9O3S.C26H25BN2O2/c1-5-17-43-38(12-1)39-13-2-6-18-44(39)51(43)45-19-7-3-15-41(45)50-37(16-11-20-46(50)51)35-27-23-33(24-28-35)34-25-29-36(30-26-34)42-32-49(48-22-9-10-31-52-48)53-47-21-8-4-14-40(42)47;36-32(37,34(40,41)42)33(38,39)35(43,44)48(45,46)47-21-18-16-20(17-19-21)22-11-7-15-29-30(22)25-10-3-6-14-28(25)31(29)26-12-4-1-8-23(26)24-9-2-5-13-27(24)31;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/h1-32H;1-19H;5-17H,1-4H3
• InChIKey: NMHIPPSWHOBEQS-UHFFFAOYSA-N
• XLogP: 27.74
• TPSA: 113.39 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1771.72
LogP ≤ 5	27.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 2-pyridin-2-yl-4-[4-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]quinoline;2-pyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 159821493) is 2-pyridin-2-yl-4-[4-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]quinoline;2-pyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl] 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-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]quinoline;2-pyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The canonical SMILES for 2-pyridin-2-yl-4-[4-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]quinoline;2-pyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl] 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)(Oc1ccc(-c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccccc32)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1ccc(-c2cc(-c3ccc(-c4ccc(-c5cccc6c5-c5ccccc5C65c6ccccc6-c6ccccc65)cc4)cc3)c3ccccc3n2)nc1.

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

The InChIKey is NMHIPPSWHOBEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N2.C35H19F9O3S.C26H25BN2O2/c1-5-17-43-38(12-1)39-13-2-6-18-44(39)51(43)45-19-7-3-15-41(45)50-37(16-11-20-46(50)51)35-27-23-33(24-28-35)34-25-29-36(30-26-34)42-32-49(48-22-9-10-31-52-48)53-47-21-8-4-14-40(42)47;36-32(37,34(40,41)42)33(38,39)35(43,44)48(45,46)47-21-18-16-20(17-19-21)22-11-7-15-29-30(22)25-10-3-6-14-28(25)31(29)26-12-4-1-8-23(26)24-9-2-5-13-27(24)31;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/h1-32H;1-19H;5-17H,1-4H3.

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

2-pyridin-2-yl-4-[4-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]quinoline;2-pyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 1771.72 g/mol, XLogP of 27.74, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-pyridin-2-yl-4-[4-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]quinoline;2-pyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 159821493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).