4,6-diiododibenzothiophene;4,6-di(phenanthren-9-yl)dibenzothiophene;ethane;palladium;4,4,5,5-tetramethyl-2-phenanthren-9-yl-1,3,2-dioxaborolane;tetrakis(triphenylphosphane)

C148H123BI2O2P4PdS2 — CID 158213303

About 4,6-diiododibenzothiophene;4,6-di(phenanthren-9-yl)dibenzothiophene;ethane;palladium;4,4,5,5-tetramethyl-2-phenanthren-9-yl-1,3,2-dioxaborolane;tetrakis(triphenylphosphane)

4,6-diiododibenzothiophene;4,6-di(phenanthren-9-yl)dibenzothiophene;ethane;palladium;4,4,5,5-tetramethyl-2-phenanthren-9-yl-1,3,2-dioxaborolane;tetrakis(triphenylphosphane) (PubChem CID 158213303) has the molecular formula C148H123BI2O2P4PdS2 and a molecular weight of 2492.68 g/mol. Its IUPAC name is 4,6-diiododibenzothiophene;4,6-di(phenanthren-9-yl)dibenzothiophene;ethane;palladium;4,4,5,5-tetramethyl-2-phenanthren-9-yl-1,3,2-dioxaborolane;tetrakis(triphenylphosphane).

Molecular Properties

• Compound Name: 4,6-diiododibenzothiophene;4,6-di(phenanthren-9-yl)dibenzothiophene;ethane;palladium;4,4,5,5-tetramethyl-2-phenanthren-9-yl-1,3,2-dioxaborolane;tetrakis(triphenylphosphane)
• PubChem CID: 158213303
• Molecular Formula: C148H123BI2O2P4PdS2
• Molecular Weight: 2492.68 g/mol
• Exact Mass: 2490.51
• IUPAC Name: 4,6-diiododibenzothiophene;4,6-di(phenanthren-9-yl)dibenzothiophene;ethane;palladium;4,4,5,5-tetramethyl-2-phenanthren-9-yl-1,3,2-dioxaborolane;tetrakis(triphenylphosphane)
• SMILES: CC.CC.CC1(C)OB(c2cc3ccccc3c3ccccc23)OC1(C)C.Ic1cccc2c1sc1c(I)cccc12.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc2c(c1)cc(-c1cccc3c1sc1c(-c4cc5ccccc5c5ccccc45)cccc13)c1ccccc12
• InChI: InChI=1S/C40H24S.C20H21BO2.4C18H15P.C12H6I2S.2C2H6.Pd/c1-3-13-27-25(11-1)23-37(31-17-7-5-15-29(27)31)35-21-9-19-33-34-20-10-22-36(40(34)41-39(33)35)38-24-26-12-2-4-14-28(26)30-16-6-8-18-32(30)38;1-19(2)20(3,4)23-21(22-19)18-13-14-9-5-6-10-15(14)16-11-7-8-12-17(16)18;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-9-5-1-3-7-8-4-2-6-10(14)12(8)15-11(7)9;2*1-2;/h1-24H;5-13H,1-4H3;4*1-15H;1-6H;2*1-2H3
• InChIKey: GCIKPOIGAATLHO-UHFFFAOYSA-N
• XLogP: 37.39
• TPSA: 18.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2492.68
LogP ≤ 5	37.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 4,6-diiododibenzothiophene;4,6-di(phenanthren-9-yl)dibenzothiophene;ethane;palladium;4,4,5,5-tetramethyl-2-phenanthren-9-yl-1,3,2-dioxaborolane;tetrakis(triphenylphosphane)?

The IUPAC name of 4,6-diiododibenzothiophene;4,6-di(phenanthren-9-yl)dibenzothiophene;ethane;palladium;4,4,5,5-tetramethyl-2-phenanthren-9-yl-1,3,2-dioxaborolane;tetrakis(triphenylphosphane) (CID 158213303) is 4,6-diiododibenzothiophene;4,6-di(phenanthren-9-yl)dibenzothiophene;ethane;palladium;4,4,5,5-tetramethyl-2-phenanthren-9-yl-1,3,2-dioxaborolane;tetrakis(triphenylphosphane).

What is the SMILES notation for 4,6-diiododibenzothiophene;4,6-di(phenanthren-9-yl)dibenzothiophene;ethane;palladium;4,4,5,5-tetramethyl-2-phenanthren-9-yl-1,3,2-dioxaborolane;tetrakis(triphenylphosphane)?

The canonical SMILES for 4,6-diiododibenzothiophene;4,6-di(phenanthren-9-yl)dibenzothiophene;ethane;palladium;4,4,5,5-tetramethyl-2-phenanthren-9-yl-1,3,2-dioxaborolane;tetrakis(triphenylphosphane) is CC.CC.CC1(C)OB(c2cc3ccccc3c3ccccc23)OC1(C)C.Ic1cccc2c1sc1c(I)cccc12.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc2c(c1)cc(-c1cccc3c1sc1c(-c4cc5ccccc5c5ccccc45)cccc13)c1ccccc12.

What is the InChIKey of 4,6-diiododibenzothiophene;4,6-di(phenanthren-9-yl)dibenzothiophene;ethane;palladium;4,4,5,5-tetramethyl-2-phenanthren-9-yl-1,3,2-dioxaborolane;tetrakis(triphenylphosphane)?

The InChIKey is GCIKPOIGAATLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24S.C20H21BO2.4C18H15P.C12H6I2S.2C2H6.Pd/c1-3-13-27-25(11-1)23-37(31-17-7-5-15-29(27)31)35-21-9-19-33-34-20-10-22-36(40(34)41-39(33)35)38-24-26-12-2-4-14-28(26)30-16-6-8-18-32(30)38;1-19(2)20(3,4)23-21(22-19)18-13-14-9-5-6-10-15(14)16-11-7-8-12-17(16)18;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-9-5-1-3-7-8-4-2-6-10(14)12(8)15-11(7)9;2*1-2;/h1-24H;5-13H,1-4H3;4*1-15H;1-6H;2*1-2H3;.

What are the key properties of 4,6-diiododibenzothiophene;4,6-di(phenanthren-9-yl)dibenzothiophene;ethane;palladium;4,4,5,5-tetramethyl-2-phenanthren-9-yl-1,3,2-dioxaborolane;tetrakis(triphenylphosphane)?

4,6-diiododibenzothiophene;4,6-di(phenanthren-9-yl)dibenzothiophene;ethane;palladium;4,4,5,5-tetramethyl-2-phenanthren-9-yl-1,3,2-dioxaborolane;tetrakis(triphenylphosphane) has a molecular weight of 2492.68 g/mol, XLogP of 37.39, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-diiododibenzothiophene;4,6-di(phenanthren-9-yl)dibenzothiophene;ethane;palladium;4,4,5,5-tetramethyl-2-phenanthren-9-yl-1,3,2-dioxaborolane;tetrakis(triphenylphosphane) is sourced from PubChem (CID 158213303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).