3-bromodibenzothiophene;2-[4-(9-dibenzothiophen-3-ylfluoren-9-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C49H38BBrO2S2 — CID 159479707

About 3-bromodibenzothiophene;2-[4-(9-dibenzothiophen-3-ylfluoren-9-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

3-bromodibenzothiophene;2-[4-(9-dibenzothiophen-3-ylfluoren-9-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 159479707) has the molecular formula C49H38BBrO2S2 and a molecular weight of 813.69 g/mol. Its IUPAC name is 3-bromodibenzothiophene;2-[4-(9-dibenzothiophen-3-ylfluoren-9-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 3-bromodibenzothiophene;2-[4-(9-dibenzothiophen-3-ylfluoren-9-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 159479707
• Molecular Formula: C49H38BBrO2S2
• Molecular Weight: 813.69 g/mol
• Exact Mass: 812.16
• IUPAC Name: 3-bromodibenzothiophene;2-[4-(9-dibenzothiophen-3-ylfluoren-9-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: Brc1ccc2c(c1)sc1ccccc12.CC1(C)OB(c2ccc(C3(c4ccc5c(c4)sc4ccccc45)c4ccccc4-c4ccccc43)cc2)OC1(C)C
• InChI: InChI=1S/C37H31BO2S.C12H7BrS/c1-35(2)36(3,4)40-38(39-35)26-20-17-24(18-21-26)37(31-14-8-5-11-27(31)28-12-6-9-15-32(28)37)25-19-22-30-29-13-7-10-16-33(29)41-34(30)23-25;13-8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8/h5-23H,1-4H3;1-7H
• InChIKey: LWVPGXPGNOXYMK-UHFFFAOYSA-N
• XLogP: 13.53
• TPSA: 18.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.69
LogP ≤ 5	13.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromodibenzothiophene;2-[4-(9-dibenzothiophen-3-ylfluoren-9-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 3-bromodibenzothiophene;2-[4-(9-dibenzothiophen-3-ylfluoren-9-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 159479707) is 3-bromodibenzothiophene;2-[4-(9-dibenzothiophen-3-ylfluoren-9-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 3-bromodibenzothiophene;2-[4-(9-dibenzothiophen-3-ylfluoren-9-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 3-bromodibenzothiophene;2-[4-(9-dibenzothiophen-3-ylfluoren-9-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is Brc1ccc2c(c1)sc1ccccc12.CC1(C)OB(c2ccc(C3(c4ccc5c(c4)sc4ccccc45)c4ccccc4-c4ccccc43)cc2)OC1(C)C.

What is the InChIKey of 3-bromodibenzothiophene;2-[4-(9-dibenzothiophen-3-ylfluoren-9-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is LWVPGXPGNOXYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31BO2S.C12H7BrS/c1-35(2)36(3,4)40-38(39-35)26-20-17-24(18-21-26)37(31-14-8-5-11-27(31)28-12-6-9-15-32(28)37)25-19-22-30-29-13-7-10-16-33(29)41-34(30)23-25;13-8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8/h5-23H,1-4H3;1-7H.

What are the key properties of 3-bromodibenzothiophene;2-[4-(9-dibenzothiophen-3-ylfluoren-9-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

3-bromodibenzothiophene;2-[4-(9-dibenzothiophen-3-ylfluoren-9-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 813.69 g/mol, XLogP of 13.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromodibenzothiophene;2-[4-(9-dibenzothiophen-3-ylfluoren-9-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 159479707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).