2-(3-bromophenyl)triphenylene;4-[3-(4-phenylphenyl)phenyl]-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;4,4,5,5-tetramethyl-2-[6-[3-(4-phenylphenyl)phenyl]dibenzothiophen-4-yl]-1,3,2-dioxaborolane

C114H80BBrO2S2 — CID 159299829

About 2-(3-bromophenyl)triphenylene;4-[3-(4-phenylphenyl)phenyl]-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;4,4,5,5-tetramethyl-2-[6-[3-(4-phenylphenyl)phenyl]dibenzothiophen-4-yl]-1,3,2-dioxaborolane

2-(3-bromophenyl)triphenylene;4-[3-(4-phenylphenyl)phenyl]-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;4,4,5,5-tetramethyl-2-[6-[3-(4-phenylphenyl)phenyl]dibenzothiophen-4-yl]-1,3,2-dioxaborolane (PubChem CID 159299829) has the molecular formula C114H80BBrO2S2 and a molecular weight of 1636.74 g/mol. Its IUPAC name is 2-(3-bromophenyl)triphenylene;4-[3-(4-phenylphenyl)phenyl]-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;4,4,5,5-tetramethyl-2-[6-[3-(4-phenylphenyl)phenyl]dibenzothiophen-4-yl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-(3-bromophenyl)triphenylene;4-[3-(4-phenylphenyl)phenyl]-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;4,4,5,5-tetramethyl-2-[6-[3-(4-phenylphenyl)phenyl]dibenzothiophen-4-yl]-1,3,2-dioxaborolane
• PubChem CID: 159299829
• Molecular Formula: C114H80BBrO2S2
• Molecular Weight: 1636.74 g/mol
• Exact Mass: 1634.49
• IUPAC Name: 2-(3-bromophenyl)triphenylene;4-[3-(4-phenylphenyl)phenyl]-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;4,4,5,5-tetramethyl-2-[6-[3-(4-phenylphenyl)phenyl]dibenzothiophen-4-yl]-1,3,2-dioxaborolane
• SMILES: Brc1cccc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1.CC1(C)OB(c2cccc3c2sc2c(-c4cccc(-c5ccc(-c6ccccc6)cc5)c4)cccc23)OC1(C)C.c1ccc(-c2ccc(-c3cccc(-c4cccc5c4sc4c(-c6cccc(-c7ccc8c9ccccc9c9ccccc9c8c7)c6)cccc45)c3)cc2)cc1
• InChI: InChI=1S/C54H34S.C36H31BO2S.C24H15Br/c1-2-12-35(13-3-1)36-26-28-37(29-27-36)38-14-8-16-41(32-38)43-22-10-24-50-51-25-11-23-44(54(51)55-53(43)50)42-17-9-15-39(33-42)40-30-31-49-47-20-5-4-18-45(47)46-19-6-7-21-48(46)52(49)34-40;1-35(2)36(3,4)39-37(38-35)32-18-10-17-31-30-16-9-15-29(33(30)40-34(31)32)28-14-8-13-27(23-28)26-21-19-25(20-22-26)24-11-6-5-7-12-24;25-18-7-5-6-16(14-18)17-12-13-23-21-10-2-1-8-19(21)20-9-3-4-11-22(20)24(23)15-17/h1-34H;5-23H,1-4H3;1-15H
• InChIKey: LBEOZUNWVOGKFI-UHFFFAOYSA-N
• XLogP: 32.78
• TPSA: 18.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1636.74
LogP ≤ 5	32.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)triphenylene;4-[3-(4-phenylphenyl)phenyl]-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;4,4,5,5-tetramethyl-2-[6-[3-(4-phenylphenyl)phenyl]dibenzothiophen-4-yl]-1,3,2-dioxaborolane?

The IUPAC name of 2-(3-bromophenyl)triphenylene;4-[3-(4-phenylphenyl)phenyl]-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;4,4,5,5-tetramethyl-2-[6-[3-(4-phenylphenyl)phenyl]dibenzothiophen-4-yl]-1,3,2-dioxaborolane (CID 159299829) is 2-(3-bromophenyl)triphenylene;4-[3-(4-phenylphenyl)phenyl]-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;4,4,5,5-tetramethyl-2-[6-[3-(4-phenylphenyl)phenyl]dibenzothiophen-4-yl]-1,3,2-dioxaborolane.

What is the SMILES notation for 2-(3-bromophenyl)triphenylene;4-[3-(4-phenylphenyl)phenyl]-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;4,4,5,5-tetramethyl-2-[6-[3-(4-phenylphenyl)phenyl]dibenzothiophen-4-yl]-1,3,2-dioxaborolane?

The canonical SMILES for 2-(3-bromophenyl)triphenylene;4-[3-(4-phenylphenyl)phenyl]-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;4,4,5,5-tetramethyl-2-[6-[3-(4-phenylphenyl)phenyl]dibenzothiophen-4-yl]-1,3,2-dioxaborolane is Brc1cccc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1.CC1(C)OB(c2cccc3c2sc2c(-c4cccc(-c5ccc(-c6ccccc6)cc5)c4)cccc23)OC1(C)C.c1ccc(-c2ccc(-c3cccc(-c4cccc5c4sc4c(-c6cccc(-c7ccc8c9ccccc9c9ccccc9c8c7)c6)cccc45)c3)cc2)cc1.

What is the InChIKey of 2-(3-bromophenyl)triphenylene;4-[3-(4-phenylphenyl)phenyl]-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;4,4,5,5-tetramethyl-2-[6-[3-(4-phenylphenyl)phenyl]dibenzothiophen-4-yl]-1,3,2-dioxaborolane?

The InChIKey is LBEOZUNWVOGKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34S.C36H31BO2S.C24H15Br/c1-2-12-35(13-3-1)36-26-28-37(29-27-36)38-14-8-16-41(32-38)43-22-10-24-50-51-25-11-23-44(54(51)55-53(43)50)42-17-9-15-39(33-42)40-30-31-49-47-20-5-4-18-45(47)46-19-6-7-21-48(46)52(49)34-40;1-35(2)36(3,4)39-37(38-35)32-18-10-17-31-30-16-9-15-29(33(30)40-34(31)32)28-14-8-13-27(23-28)26-21-19-25(20-22-26)24-11-6-5-7-12-24;25-18-7-5-6-16(14-18)17-12-13-23-21-10-2-1-8-19(21)20-9-3-4-11-22(20)24(23)15-17/h1-34H;5-23H,1-4H3;1-15H.

What are the key properties of 2-(3-bromophenyl)triphenylene;4-[3-(4-phenylphenyl)phenyl]-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;4,4,5,5-tetramethyl-2-[6-[3-(4-phenylphenyl)phenyl]dibenzothiophen-4-yl]-1,3,2-dioxaborolane?

2-(3-bromophenyl)triphenylene;4-[3-(4-phenylphenyl)phenyl]-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;4,4,5,5-tetramethyl-2-[6-[3-(4-phenylphenyl)phenyl]dibenzothiophen-4-yl]-1,3,2-dioxaborolane has a molecular weight of 1636.74 g/mol, XLogP of 32.78, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromophenyl)triphenylene;4-[3-(4-phenylphenyl)phenyl]-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;4,4,5,5-tetramethyl-2-[6-[3-(4-phenylphenyl)phenyl]dibenzothiophen-4-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 159299829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).