1-(4-bromo-2,3,5,6-tetradeuteriophenyl)-2,3,4,5,6,7,8-heptadeuterionaphthalene;4,4,5,5-tetramethyl-2-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C50H58B3BrO6 — CID 157081511

About 1-(4-bromo-2,3,5,6-tetradeuteriophenyl)-2,3,4,5,6,7,8-heptadeuterionaphthalene;4,4,5,5-tetramethyl-2-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

1-(4-bromo-2,3,5,6-tetradeuteriophenyl)-2,3,4,5,6,7,8-heptadeuterionaphthalene;4,4,5,5-tetramethyl-2-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 157081511) has the molecular formula C50H58B3BrO6 and a molecular weight of 889.48 g/mol. Its IUPAC name is 1-(4-bromo-2,3,5,6-tetradeuteriophenyl)-2,3,4,5,6,7,8-heptadeuterionaphthalene;4,4,5,5-tetramethyl-2-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 1-(4-bromo-2,3,5,6-tetradeuteriophenyl)-2,3,4,5,6,7,8-heptadeuterionaphthalene;4,4,5,5-tetramethyl-2-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 157081511
• Molecular Formula: C50H58B3BrO6
• Molecular Weight: 889.48 g/mol
• Exact Mass: 888.51
• IUPAC Name: 1-(4-bromo-2,3,5,6-tetradeuteriophenyl)-2,3,4,5,6,7,8-heptadeuterionaphthalene;4,4,5,5-tetramethyl-2-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.[2H]c1c([2H])c(-c2c([2H])c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c([2H])c1B1OC(C)(C)C(C)(C)O1.[2H]c1c([2H])c(-c2c([2H])c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c([2H])c1Br
• InChI: InChI=1S/C22H23BO2.C16H11Br.C12H24B2O4/c1-21(2)22(3,4)25-23(24-21)18-14-12-17(13-15-18)20-11-7-9-16-8-5-6-10-19(16)20;17-14-10-8-13(9-11-14)16-7-3-5-12-4-1-2-6-15(12)16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-15H,1-4H3;1-11H;1-8H3/i5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D;1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D
• InChIKey: ADPGVEULRIJZJH-SCNPYLHUSA-N
• XLogP: 12.32
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.48
LogP ≤ 5	12.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,3,5,6-tetradeuteriophenyl)-2,3,4,5,6,7,8-heptadeuterionaphthalene;4,4,5,5-tetramethyl-2-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 1-(4-bromo-2,3,5,6-tetradeuteriophenyl)-2,3,4,5,6,7,8-heptadeuterionaphthalene;4,4,5,5-tetramethyl-2-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 157081511) is 1-(4-bromo-2,3,5,6-tetradeuteriophenyl)-2,3,4,5,6,7,8-heptadeuterionaphthalene;4,4,5,5-tetramethyl-2-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 1-(4-bromo-2,3,5,6-tetradeuteriophenyl)-2,3,4,5,6,7,8-heptadeuterionaphthalene;4,4,5,5-tetramethyl-2-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 1-(4-bromo-2,3,5,6-tetradeuteriophenyl)-2,3,4,5,6,7,8-heptadeuterionaphthalene;4,4,5,5-tetramethyl-2-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.[2H]c1c([2H])c(-c2c([2H])c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c([2H])c1B1OC(C)(C)C(C)(C)O1.[2H]c1c([2H])c(-c2c([2H])c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c([2H])c1Br.

What is the InChIKey of 1-(4-bromo-2,3,5,6-tetradeuteriophenyl)-2,3,4,5,6,7,8-heptadeuterionaphthalene;4,4,5,5-tetramethyl-2-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is ADPGVEULRIJZJH-SCNPYLHUSA-N. The full InChI is InChI=1S/C22H23BO2.C16H11Br.C12H24B2O4/c1-21(2)22(3,4)25-23(24-21)18-14-12-17(13-15-18)20-11-7-9-16-8-5-6-10-19(16)20;17-14-10-8-13(9-11-14)16-7-3-5-12-4-1-2-6-15(12)16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-15H,1-4H3;1-11H;1-8H3/i5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D;1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D;.

What are the key properties of 1-(4-bromo-2,3,5,6-tetradeuteriophenyl)-2,3,4,5,6,7,8-heptadeuterionaphthalene;4,4,5,5-tetramethyl-2-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

1-(4-bromo-2,3,5,6-tetradeuteriophenyl)-2,3,4,5,6,7,8-heptadeuterionaphthalene;4,4,5,5-tetramethyl-2-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 889.48 g/mol, XLogP of 12.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromo-2,3,5,6-tetradeuteriophenyl)-2,3,4,5,6,7,8-heptadeuterionaphthalene;4,4,5,5-tetramethyl-2-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 157081511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).