1-(4-bromophenyl)-6-phenylpyrene;1,4-dibromobenzene;4,4,5,5-tetramethyl-2-(6-phenylpyren-1-yl)-1,3,2-dioxaborolane

C62H46BBr3O2 — CID 158526891

About 1-(4-bromophenyl)-6-phenylpyrene;1,4-dibromobenzene;4,4,5,5-tetramethyl-2-(6-phenylpyren-1-yl)-1,3,2-dioxaborolane

1-(4-bromophenyl)-6-phenylpyrene;1,4-dibromobenzene;4,4,5,5-tetramethyl-2-(6-phenylpyren-1-yl)-1,3,2-dioxaborolane (PubChem CID 158526891) has the molecular formula C62H46BBr3O2 and a molecular weight of 1073.57 g/mol. Its IUPAC name is 1-(4-bromophenyl)-6-phenylpyrene;1,4-dibromobenzene;4,4,5,5-tetramethyl-2-(6-phenylpyren-1-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 1-(4-bromophenyl)-6-phenylpyrene;1,4-dibromobenzene;4,4,5,5-tetramethyl-2-(6-phenylpyren-1-yl)-1,3,2-dioxaborolane
• PubChem CID: 158526891
• Molecular Formula: C62H46BBr3O2
• Molecular Weight: 1073.57 g/mol
• Exact Mass: 1070.11
• IUPAC Name: 1-(4-bromophenyl)-6-phenylpyrene;1,4-dibromobenzene;4,4,5,5-tetramethyl-2-(6-phenylpyren-1-yl)-1,3,2-dioxaborolane
• SMILES: Brc1ccc(-c2ccc3ccc4c(-c5ccccc5)ccc5ccc2c3c54)cc1.Brc1ccc(Br)cc1.CC1(C)OB(c2ccc3ccc4c(-c5ccccc5)ccc5ccc2c3c54)OC1(C)C
• InChI: InChI=1S/C28H25BO2.C28H17Br.C6H4Br2/c1-27(2)28(3,4)31-29(30-27)24-17-13-20-11-15-22-21(18-8-6-5-7-9-18)14-10-19-12-16-23(24)26(20)25(19)22;29-22-12-6-19(7-13-22)24-15-9-21-10-16-25-23(18-4-2-1-3-5-18)14-8-20-11-17-26(24)28(21)27(20)25;7-5-1-2-6(8)4-3-5/h5-17H,1-4H3;1-17H;1-4H
• InChIKey: HMWUOUXTUYETIK-UHFFFAOYSA-N
• XLogP: 18.44
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1073.57
LogP ≤ 5	18.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 1-(4-bromophenyl)-6-phenylpyrene;1,4-dibromobenzene;4,4,5,5-tetramethyl-2-(6-phenylpyren-1-yl)-1,3,2-dioxaborolane?

The IUPAC name of 1-(4-bromophenyl)-6-phenylpyrene;1,4-dibromobenzene;4,4,5,5-tetramethyl-2-(6-phenylpyren-1-yl)-1,3,2-dioxaborolane (CID 158526891) is 1-(4-bromophenyl)-6-phenylpyrene;1,4-dibromobenzene;4,4,5,5-tetramethyl-2-(6-phenylpyren-1-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 1-(4-bromophenyl)-6-phenylpyrene;1,4-dibromobenzene;4,4,5,5-tetramethyl-2-(6-phenylpyren-1-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 1-(4-bromophenyl)-6-phenylpyrene;1,4-dibromobenzene;4,4,5,5-tetramethyl-2-(6-phenylpyren-1-yl)-1,3,2-dioxaborolane is Brc1ccc(-c2ccc3ccc4c(-c5ccccc5)ccc5ccc2c3c54)cc1.Brc1ccc(Br)cc1.CC1(C)OB(c2ccc3ccc4c(-c5ccccc5)ccc5ccc2c3c54)OC1(C)C.

What is the InChIKey of 1-(4-bromophenyl)-6-phenylpyrene;1,4-dibromobenzene;4,4,5,5-tetramethyl-2-(6-phenylpyren-1-yl)-1,3,2-dioxaborolane?

The InChIKey is HMWUOUXTUYETIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BO2.C28H17Br.C6H4Br2/c1-27(2)28(3,4)31-29(30-27)24-17-13-20-11-15-22-21(18-8-6-5-7-9-18)14-10-19-12-16-23(24)26(20)25(19)22;29-22-12-6-19(7-13-22)24-15-9-21-10-16-25-23(18-4-2-1-3-5-18)14-8-20-11-17-26(24)28(21)27(20)25;7-5-1-2-6(8)4-3-5/h5-17H,1-4H3;1-17H;1-4H.

What are the key properties of 1-(4-bromophenyl)-6-phenylpyrene;1,4-dibromobenzene;4,4,5,5-tetramethyl-2-(6-phenylpyren-1-yl)-1,3,2-dioxaborolane?

1-(4-bromophenyl)-6-phenylpyrene;1,4-dibromobenzene;4,4,5,5-tetramethyl-2-(6-phenylpyren-1-yl)-1,3,2-dioxaborolane has a molecular weight of 1073.57 g/mol, XLogP of 18.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromophenyl)-6-phenylpyrene;1,4-dibromobenzene;4,4,5,5-tetramethyl-2-(6-phenylpyren-1-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 158526891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).