(3-cyano-5-isocyanophenyl)boronic acid;3-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]-5-isocyanobenzonitrile;[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C84H50BF9N8O5S — CID 157051553

About (3-cyano-5-isocyanophenyl)boronic acid;3-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]-5-isocyanobenzonitrile;[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

(3-cyano-5-isocyanophenyl)boronic acid;3-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]-5-isocyanobenzonitrile;[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 157051553) has the molecular formula C84H50BF9N8O5S and a molecular weight of 1465.24 g/mol. Its IUPAC name is (3-cyano-5-isocyanophenyl)boronic acid;3-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]-5-isocyanobenzonitrile;[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

• Compound Name: (3-cyano-5-isocyanophenyl)boronic acid;3-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]-5-isocyanobenzonitrile;[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• PubChem CID: 157051553
• Molecular Formula: C84H50BF9N8O5S
• Molecular Weight: 1465.24 g/mol
• Exact Mass: 1464.36
• IUPAC Name: (3-cyano-5-isocyanophenyl)boronic acid;3-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]-5-isocyanobenzonitrile;[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• SMILES: O=S(=O)(Oc1c(-c2ccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2)ccc2ccccc12)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[C-]#[N+]c1cc(C#N)cc(-c2c(-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc3)ccc3ccccc23)c1.[C-]#[N+]c1cc(C#N)cc(B(O)O)c1
• InChI: InChI=1S/C40H24N4.C36H21F9N2O3S.C8H5BN2O2/c1-42-34-23-27(26-41)22-33(24-34)39-35-15-9-8-10-28(35)20-21-36(39)29-16-18-32(19-17-29)40-43-37(30-11-4-2-5-12-30)25-38(44-40)31-13-6-3-7-14-31;37-33(38,35(41,42)43)34(39,40)36(44,45)51(48,49)50-31-27-14-8-7-9-22(27)19-20-28(31)23-15-17-26(18-16-23)32-46-29(24-10-3-1-4-11-24)21-30(47-32)25-12-5-2-6-13-25;1-11-8-3-6(5-10)2-7(4-8)9(12)13/h2-25H;1-21H;2-4,12-13H
• InChIKey: AAGPHQZVCPEUDD-UHFFFAOYSA-N
• XLogP: 20.61
• TPSA: 191.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1465.24
LogP ≤ 5	20.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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 (3-cyano-5-isocyanophenyl)boronic acid;3-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]-5-isocyanobenzonitrile;[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The IUPAC name of (3-cyano-5-isocyanophenyl)boronic acid;3-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]-5-isocyanobenzonitrile;[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 157051553) is (3-cyano-5-isocyanophenyl)boronic acid;3-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]-5-isocyanobenzonitrile;[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

What is the SMILES notation for (3-cyano-5-isocyanophenyl)boronic acid;3-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]-5-isocyanobenzonitrile;[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The canonical SMILES for (3-cyano-5-isocyanophenyl)boronic acid;3-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]-5-isocyanobenzonitrile;[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)(Oc1c(-c2ccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2)ccc2ccccc12)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[C-]#[N+]c1cc(C#N)cc(-c2c(-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc3)ccc3ccccc23)c1.[C-]#[N+]c1cc(C#N)cc(B(O)O)c1.

What is the InChIKey of (3-cyano-5-isocyanophenyl)boronic acid;3-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]-5-isocyanobenzonitrile;[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The InChIKey is AAGPHQZVCPEUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N4.C36H21F9N2O3S.C8H5BN2O2/c1-42-34-23-27(26-41)22-33(24-34)39-35-15-9-8-10-28(35)20-21-36(39)29-16-18-32(19-17-29)40-43-37(30-11-4-2-5-12-30)25-38(44-40)31-13-6-3-7-14-31;37-33(38,35(41,42)43)34(39,40)36(44,45)51(48,49)50-31-27-14-8-7-9-22(27)19-20-28(31)23-15-17-26(18-16-23)32-46-29(24-10-3-1-4-11-24)21-30(47-32)25-12-5-2-6-13-25;1-11-8-3-6(5-10)2-7(4-8)9(12)13/h2-25H;1-21H;2-4,12-13H.

What are the key properties of (3-cyano-5-isocyanophenyl)boronic acid;3-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]-5-isocyanobenzonitrile;[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

(3-cyano-5-isocyanophenyl)boronic acid;3-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]-5-isocyanobenzonitrile;[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 1465.24 g/mol, XLogP of 20.61, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3-cyano-5-isocyanophenyl)boronic acid;3-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]-5-isocyanobenzonitrile;[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 157051553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).