2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(2-chloro-6-phenanthren-9-yl-1,5-naphthyridine);2,6-dichloro-1,5-naphthyridine;methane;bis(palladium);phenanthren-9-ylboronic acid;octakis(triphenylphosphane)

C239H220B4Cl4N6O8P8Pd2 — CID 162133870

About 2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(2-chloro-6-phenanthren-9-yl-1,5-naphthyridine);2,6-dichloro-1,5-naphthyridine;methane;bis(palladium);phenanthren-9-ylboronic acid;octakis(triphenylphosphane)

2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(2-chloro-6-phenanthren-9-yl-1,5-naphthyridine);2,6-dichloro-1,5-naphthyridine;methane;bis(palladium);phenanthren-9-ylboronic acid;octakis(triphenylphosphane) (PubChem CID 162133870) has the molecular formula C239H220B4Cl4N6O8P8Pd2 and a molecular weight of 3950.11 g/mol. Its IUPAC name is 2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(2-chloro-6-phenanthren-9-yl-1,5-naphthyridine);2,6-dichloro-1,5-naphthyridine;methane;bis(palladium);phenanthren-9-ylboronic acid;octakis(triphenylphosphane).

Molecular Properties

• Compound Name: 2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(2-chloro-6-phenanthren-9-yl-1,5-naphthyridine);2,6-dichloro-1,5-naphthyridine;methane;bis(palladium);phenanthren-9-ylboronic acid;octakis(triphenylphosphane)
• PubChem CID: 162133870
• Molecular Formula: C239H220B4Cl4N6O8P8Pd2
• Molecular Weight: 3950.11 g/mol
• Exact Mass: 3945.21
• IUPAC Name: 2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(2-chloro-6-phenanthren-9-yl-1,5-naphthyridine);2,6-dichloro-1,5-naphthyridine;methane;bis(palladium);phenanthren-9-ylboronic acid;octakis(triphenylphosphane)
• SMILES: C.C.C.C.C.CC1(C)OB(c2cc(B3OC(C)(C)C(C)(C)O3)cc(B3OC(C)(C)C(C)(C)O3)c2)OC1(C)C.Clc1ccc2nc(-c3cc4ccccc4c4ccccc34)ccc2n1.Clc1ccc2nc(-c3cc4ccccc4c4ccccc34)ccc2n1.Clc1ccc2nc(Cl)ccc2n1.OB(O)c1cc2ccccc2c2ccccc12.[Pd].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C24H39B3O6.2C22H13ClN2.8C18H15P.C14H11BO2.C8H4Cl2N2.5CH4.2Pd/c1-19(2)20(3,4)29-25(28-19)16-13-17(26-30-21(5,6)22(7,8)31-26)15-18(14-16)27-32-23(9,10)24(11,12)33-27;2*23-22-12-11-20-21(25-22)10-9-19(24-20)18-13-14-5-1-2-6-15(14)16-7-3-4-8-17(16)18;8*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-15(17)14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14;9-7-3-1-5-6(12-7)2-4-8(10)11-5;;;;;;;/h13-15H,1-12H3;2*1-13H;8*1-15H;1-9,16-17H;1-4H;5*1H4
• InChIKey: ZIZXYPAAJCDXHL-UHFFFAOYSA-N
• XLogP: 50.44
• TPSA: 173.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 30
• Heavy Atoms: 271
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3950.11
LogP ≤ 5	50.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(2-chloro-6-phenanthren-9-yl-1,5-naphthyridine);2,6-dichloro-1,5-naphthyridine;methane;bis(palladium);phenanthren-9-ylboronic acid;octakis(triphenylphosphane)?

The IUPAC name of 2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(2-chloro-6-phenanthren-9-yl-1,5-naphthyridine);2,6-dichloro-1,5-naphthyridine;methane;bis(palladium);phenanthren-9-ylboronic acid;octakis(triphenylphosphane) (CID 162133870) is 2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(2-chloro-6-phenanthren-9-yl-1,5-naphthyridine);2,6-dichloro-1,5-naphthyridine;methane;bis(palladium);phenanthren-9-ylboronic acid;octakis(triphenylphosphane).

What is the SMILES notation for 2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(2-chloro-6-phenanthren-9-yl-1,5-naphthyridine);2,6-dichloro-1,5-naphthyridine;methane;bis(palladium);phenanthren-9-ylboronic acid;octakis(triphenylphosphane)?

The canonical SMILES for 2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(2-chloro-6-phenanthren-9-yl-1,5-naphthyridine);2,6-dichloro-1,5-naphthyridine;methane;bis(palladium);phenanthren-9-ylboronic acid;octakis(triphenylphosphane) is C.C.C.C.C.CC1(C)OB(c2cc(B3OC(C)(C)C(C)(C)O3)cc(B3OC(C)(C)C(C)(C)O3)c2)OC1(C)C.Clc1ccc2nc(-c3cc4ccccc4c4ccccc34)ccc2n1.Clc1ccc2nc(-c3cc4ccccc4c4ccccc34)ccc2n1.Clc1ccc2nc(Cl)ccc2n1.OB(O)c1cc2ccccc2c2ccccc12.[Pd].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(2-chloro-6-phenanthren-9-yl-1,5-naphthyridine);2,6-dichloro-1,5-naphthyridine;methane;bis(palladium);phenanthren-9-ylboronic acid;octakis(triphenylphosphane)?

The InChIKey is ZIZXYPAAJCDXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39B3O6.2C22H13ClN2.8C18H15P.C14H11BO2.C8H4Cl2N2.5CH4.2Pd/c1-19(2)20(3,4)29-25(28-19)16-13-17(26-30-21(5,6)22(7,8)31-26)15-18(14-16)27-32-23(9,10)24(11,12)33-27;2*23-22-12-11-20-21(25-22)10-9-19(24-20)18-13-14-5-1-2-6-15(14)16-7-3-4-8-17(16)18;8*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-15(17)14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14;9-7-3-1-5-6(12-7)2-4-8(10)11-5;;;;;;;/h13-15H,1-12H3;2*1-13H;8*1-15H;1-9,16-17H;1-4H;5*1H4;;.

What are the key properties of 2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(2-chloro-6-phenanthren-9-yl-1,5-naphthyridine);2,6-dichloro-1,5-naphthyridine;methane;bis(palladium);phenanthren-9-ylboronic acid;octakis(triphenylphosphane)?

2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(2-chloro-6-phenanthren-9-yl-1,5-naphthyridine);2,6-dichloro-1,5-naphthyridine;methane;bis(palladium);phenanthren-9-ylboronic acid;octakis(triphenylphosphane) has a molecular weight of 3950.11 g/mol, XLogP of 50.44, 30 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(2-chloro-6-phenanthren-9-yl-1,5-naphthyridine);2,6-dichloro-1,5-naphthyridine;methane;bis(palladium);phenanthren-9-ylboronic acid;octakis(triphenylphosphane) is sourced from PubChem (CID 162133870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).