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

C120H80BF9N4O5S — CID 157313033

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

2-pyridin-2-yl-4-[4-[6-(9,9'-spirobi[fluorene]-4'-yl)naphthalen-2-yl]phenyl]quinoline;2-pyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;[6-(9,9'-spirobi[fluorene]-4'-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 157313033) has the molecular formula C120H80BF9N4O5S and a molecular weight of 1871.84 g/mol. Its IUPAC name is 2-pyridin-2-yl-4-[4-[6-(9,9'-spirobi[fluorene]-4'-yl)naphthalen-2-yl]phenyl]quinoline;2-pyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;[6-(9,9'-spirobi[fluorene]-4'-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-[6-(9,9'-spirobi[fluorene]-4'-yl)naphthalen-2-yl]phenyl]quinoline;2-pyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;[6-(9,9'-spirobi[fluorene]-4'-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• PubChem CID: 157313033
• Molecular Formula: C120H80BF9N4O5S
• Molecular Weight: 1871.84 g/mol
• Exact Mass: 1870.58
• IUPAC Name: 2-pyridin-2-yl-4-[4-[6-(9,9'-spirobi[fluorene]-4'-yl)naphthalen-2-yl]phenyl]quinoline;2-pyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;[6-(9,9'-spirobi[fluorene]-4'-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(-c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)ccc2c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1ccc(-c2cc(-c3ccc(-c4ccc5cc(-c6cccc7c6-c6ccccc6C76c7ccccc7-c7ccccc76)ccc5c4)cc3)c3ccccc3n2)nc1
• InChI: InChI=1S/C55H34N2.C39H21F9O3S.C26H25BN2O2/c1-5-17-47-42(12-1)43-13-2-6-18-48(43)55(47)49-19-7-3-15-45(49)54-41(16-11-20-50(54)55)40-30-29-38-32-37(27-28-39(38)33-40)35-23-25-36(26-24-35)46-34-53(52-22-9-10-31-56-52)57-51-21-8-4-14-44(46)51;40-36(41,38(44,45)46)37(42,43)39(47,48)52(49,50)51-25-19-18-22-20-24(17-16-23(22)21-25)26-11-7-15-33-34(26)29-10-3-6-14-32(29)35(33)30-12-4-1-8-27(30)28-9-2-5-13-31(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/h1-34H;1-21H;5-17H,1-4H3
• InChIKey: BDGJWPXZKODUBZ-UHFFFAOYSA-N
• XLogP: 30.04
• TPSA: 113.39 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1871.84
LogP ≤ 5	30.04
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-[6-(9,9'-spirobi[fluorene]-4'-yl)naphthalen-2-yl]phenyl]quinoline;2-pyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;[6-(9,9'-spirobi[fluorene]-4'-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-[6-(9,9'-spirobi[fluorene]-4'-yl)naphthalen-2-yl]phenyl]quinoline;2-pyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;[6-(9,9'-spirobi[fluorene]-4'-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 157313033) is 2-pyridin-2-yl-4-[4-[6-(9,9'-spirobi[fluorene]-4'-yl)naphthalen-2-yl]phenyl]quinoline;2-pyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;[6-(9,9'-spirobi[fluorene]-4'-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-[6-(9,9'-spirobi[fluorene]-4'-yl)naphthalen-2-yl]phenyl]quinoline;2-pyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;[6-(9,9'-spirobi[fluorene]-4'-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-[6-(9,9'-spirobi[fluorene]-4'-yl)naphthalen-2-yl]phenyl]quinoline;2-pyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;[6-(9,9'-spirobi[fluorene]-4'-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(-c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)ccc2c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1ccc(-c2cc(-c3ccc(-c4ccc5cc(-c6cccc7c6-c6ccccc6C76c7ccccc7-c7ccccc76)ccc5c4)cc3)c3ccccc3n2)nc1.

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

The InChIKey is BDGJWPXZKODUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H34N2.C39H21F9O3S.C26H25BN2O2/c1-5-17-47-42(12-1)43-13-2-6-18-48(43)55(47)49-19-7-3-15-45(49)54-41(16-11-20-50(54)55)40-30-29-38-32-37(27-28-39(38)33-40)35-23-25-36(26-24-35)46-34-53(52-22-9-10-31-56-52)57-51-21-8-4-14-44(46)51;40-36(41,38(44,45)46)37(42,43)39(47,48)52(49,50)51-25-19-18-22-20-24(17-16-23(22)21-25)26-11-7-15-33-34(26)29-10-3-6-14-32(29)35(33)30-12-4-1-8-27(30)28-9-2-5-13-31(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/h1-34H;1-21H;5-17H,1-4H3.

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

2-pyridin-2-yl-4-[4-[6-(9,9'-spirobi[fluorene]-4'-yl)naphthalen-2-yl]phenyl]quinoline;2-pyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;[6-(9,9'-spirobi[fluorene]-4'-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 1871.84 g/mol, XLogP of 30.04, 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-[6-(9,9'-spirobi[fluorene]-4'-yl)naphthalen-2-yl]phenyl]quinoline;2-pyridin-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;[6-(9,9'-spirobi[fluorene]-4'-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 157313033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).