1-bromo-4-[(4-phenylphenyl)methyl]benzene;4,4,5,5-tetramethyl-2-[4-[(4-phenylphenyl)methyl]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

C56H66B3BrO6 — CID 157137918

IUPAC1-bromo-4-[(4-phenylphenyl)methyl]benzene;4,4,5,5-tetramethyl-2-[4-[(4-phenylphenyl)methyl]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
SMILESBrc1ccc(Cc2ccc(-c3ccccc3)cc2)cc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(Cc3ccc(-c4ccccc4)cc3)cc2)OC1(C)C
InChIInChI=1S/C25H27BO2.C19H15Br.C12H24B2O4/c1-24(2)25(3,4)28-26(27-24)23-16-12-20(13-17-23)18-19-10-14-22(15-11-19)21-8-6-5-7-9-21;20-19-12-8-16(9-13-19)14-15-6-10-18(11-7-15)17-4-2-1-3-5-17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-17H,18H2,1-4H3;1-13H,14H2;1-8H3
InChIKeyAJVPSWWMWPMDJP-UHFFFAOYSA-N
MW947.48 g/mol
LogP13.20
Rot. Bonds8

About 1-bromo-4-[(4-phenylphenyl)methyl]benzene;4,4,5,5-tetramethyl-2-[4-[(4-phenylphenyl)methyl]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-bromo-4-[(4-phenylphenyl)methyl]benzene;4,4,5,5-tetramethyl-2-[4-[(4-phenylphenyl)methyl]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 157137918) has the molecular formula C56H66B3BrO6 and a molecular weight of 947.48 g/mol. Its IUPAC name is 1-bromo-4-[(4-phenylphenyl)methyl]benzene;4,4,5,5-tetramethyl-2-[4-[(4-phenylphenyl)methyl]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 Name1-bromo-4-[(4-phenylphenyl)methyl]benzene;4,4,5,5-tetramethyl-2-[4-[(4-phenylphenyl)methyl]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 CID157137918
Molecular FormulaC56H66B3BrO6
Molecular Weight947.48 g/mol
Exact Mass946.43
IUPAC Name1-bromo-4-[(4-phenylphenyl)methyl]benzene;4,4,5,5-tetramethyl-2-[4-[(4-phenylphenyl)methyl]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
SMILESBrc1ccc(Cc2ccc(-c3ccccc3)cc2)cc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(Cc3ccc(-c4ccccc4)cc3)cc2)OC1(C)C
InChIInChI=1S/C25H27BO2.C19H15Br.C12H24B2O4/c1-24(2)25(3,4)28-26(27-24)23-16-12-20(13-17-23)18-19-10-14-22(15-11-19)21-8-6-5-7-9-21;20-19-12-8-16(9-13-19)14-15-6-10-18(11-7-15)17-4-2-1-3-5-17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-17H,18H2,1-4H3;1-13H,14H2;1-8H3
InChIKeyAJVPSWWMWPMDJP-UHFFFAOYSA-N
XLogP13.20
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.48
LogP ≤ 513.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-bromo-4-[(4-phenylphenyl)methyl]benzene;4,4,5,5-tetramethyl-2-[4-[(4-phenylphenyl)methyl]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(4-phenylphenyl)methyl]benzene;4,4,5,5-tetramethyl-2-[4-[(4-phenylphenyl)methyl]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-bromo-4-[(4-phenylphenyl)methyl]benzene;4,4,5,5-tetramethyl-2-[4-[(4-phenylphenyl)methyl]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 157137918) is 1-bromo-4-[(4-phenylphenyl)methyl]benzene;4,4,5,5-tetramethyl-2-[4-[(4-phenylphenyl)methyl]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-bromo-4-[(4-phenylphenyl)methyl]benzene;4,4,5,5-tetramethyl-2-[4-[(4-phenylphenyl)methyl]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-bromo-4-[(4-phenylphenyl)methyl]benzene;4,4,5,5-tetramethyl-2-[4-[(4-phenylphenyl)methyl]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 Brc1ccc(Cc2ccc(-c3ccccc3)cc2)cc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(Cc3ccc(-c4ccccc4)cc3)cc2)OC1(C)C.
What is the InChIKey of 1-bromo-4-[(4-phenylphenyl)methyl]benzene;4,4,5,5-tetramethyl-2-[4-[(4-phenylphenyl)methyl]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 AJVPSWWMWPMDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BO2.C19H15Br.C12H24B2O4/c1-24(2)25(3,4)28-26(27-24)23-16-12-20(13-17-23)18-19-10-14-22(15-11-19)21-8-6-5-7-9-21;20-19-12-8-16(9-13-19)14-15-6-10-18(11-7-15)17-4-2-1-3-5-17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-17H,18H2,1-4H3;1-13H,14H2;1-8H3.
What are the key properties of 1-bromo-4-[(4-phenylphenyl)methyl]benzene;4,4,5,5-tetramethyl-2-[4-[(4-phenylphenyl)methyl]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-bromo-4-[(4-phenylphenyl)methyl]benzene;4,4,5,5-tetramethyl-2-[4-[(4-phenylphenyl)methyl]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 947.48 g/mol, XLogP of 13.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(4-phenylphenyl)methyl]benzene;4,4,5,5-tetramethyl-2-[4-[(4-phenylphenyl)methyl]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 157137918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).