1-bromo-3,5-diphenylbenzene;2-(3,5-diphenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;oxolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane

C55H65B2BrO6 — CID 161230817

IUPAC1-bromo-3,5-diphenylbenzene;2-(3,5-diphenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;oxolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane
SMILESBrc1cc(-c2ccccc2)cc(-c2ccccc2)c1.C1CCOC1.CC(C)OB1OC(C)(C)C(C)(C)O1.CC1(C)OB(c2cc(-c3ccccc3)cc(-c3ccccc3)c2)OC1(C)C
InChIInChI=1S/C24H25BO2.C18H13Br.C9H19BO3.C4H8O/c1-23(2)24(3,4)27-25(26-23)22-16-20(18-11-7-5-8-12-18)15-21(17-22)19-13-9-6-10-14-19;19-18-12-16(14-7-3-1-4-8-14)11-17(13-18)15-9-5-2-6-10-15;1-7(2)11-10-12-8(3,4)9(5,6)13-10;1-2-4-5-3-1/h5-17H,1-4H3;1-13H;7H,1-6H3;1-4H2
InChIKeyUYSNHIXXVLYNAJ-UHFFFAOYSA-N
MW923.65 g/mol
LogP13.90
Rot. Bonds7

About 1-bromo-3,5-diphenylbenzene;2-(3,5-diphenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;oxolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane

1-bromo-3,5-diphenylbenzene;2-(3,5-diphenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;oxolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane (PubChem CID 161230817) has the molecular formula C55H65B2BrO6 and a molecular weight of 923.65 g/mol. Its IUPAC name is 1-bromo-3,5-diphenylbenzene;2-(3,5-diphenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;oxolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane.

Molecular Properties

Compound Name1-bromo-3,5-diphenylbenzene;2-(3,5-diphenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;oxolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane
PubChem CID161230817
Molecular FormulaC55H65B2BrO6
Molecular Weight923.65 g/mol
Exact Mass922.42
IUPAC Name1-bromo-3,5-diphenylbenzene;2-(3,5-diphenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;oxolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane
SMILESBrc1cc(-c2ccccc2)cc(-c2ccccc2)c1.C1CCOC1.CC(C)OB1OC(C)(C)C(C)(C)O1.CC1(C)OB(c2cc(-c3ccccc3)cc(-c3ccccc3)c2)OC1(C)C
InChIInChI=1S/C24H25BO2.C18H13Br.C9H19BO3.C4H8O/c1-23(2)24(3,4)27-25(26-23)22-16-20(18-11-7-5-8-12-18)15-21(17-22)19-13-9-6-10-14-19;19-18-12-16(14-7-3-1-4-8-14)11-17(13-18)15-9-5-2-6-10-15;1-7(2)11-10-12-8(3,4)9(5,6)13-10;1-2-4-5-3-1/h5-17H,1-4H3;1-13H;7H,1-6H3;1-4H2
InChIKeyUYSNHIXXVLYNAJ-UHFFFAOYSA-N
XLogP13.90
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.65
LogP ≤ 513.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-bromo-3,5-diphenylbenzene;2-(3,5-diphenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;oxolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane with MolForge

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Related Compounds

2-[3,5-bis(3,5-diphenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140797005
potassium;5-bromohexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaene;2-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydride;oxolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane
CID 159388647
2-[3-(3,5-diphenylphenyl)-5-(4-phenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140863932
2-[3,5-bis(4-phenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123189589
2-[3-(3,5-diphenylphenyl)-5-(3-phenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140796929
lithium;N,N-bis(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-bromo-4-iodobenzene;N-(4-bromophenyl)-4-phenyl-N-(4-phenylphenyl)aniline;butane;oxolane;4-phenyl-N-(4-phenylphenyl)aniline;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane
CID 158909244
4,4,5,5-tetramethyl-2-[3-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 123477261
lithium;4-(3-bromophenyl)dibenzofuran;butane;2-(3-dibenzofuran-4-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane
CID 158139159
lithium;ethynylbenzene;ethynylbenzene;oxolane;4,4,5,5-tetramethyl-2-(2-phenylethynyl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane
CID 157470375
1-bromo-3-phenylbenzene;deuterio(fluoro)methane;4,4,5,5-tetramethyl-2-(3-phenylphenyl)-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 159802189
N,N-bis(4-phenylphenyl)-3-[3-phenyl-5-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;N,N-bis(4-phenylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N,N-bis(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1,3-dibromo-5-phenylbenzene
CID 159713741
4-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-diphenylpyridine
CID 70847694

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3,5-diphenylbenzene;2-(3,5-diphenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;oxolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane?
The IUPAC name of 1-bromo-3,5-diphenylbenzene;2-(3,5-diphenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;oxolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane (CID 161230817) is 1-bromo-3,5-diphenylbenzene;2-(3,5-diphenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;oxolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane.
What is the SMILES notation for 1-bromo-3,5-diphenylbenzene;2-(3,5-diphenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;oxolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane?
The canonical SMILES for 1-bromo-3,5-diphenylbenzene;2-(3,5-diphenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;oxolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane is Brc1cc(-c2ccccc2)cc(-c2ccccc2)c1.C1CCOC1.CC(C)OB1OC(C)(C)C(C)(C)O1.CC1(C)OB(c2cc(-c3ccccc3)cc(-c3ccccc3)c2)OC1(C)C.
What is the InChIKey of 1-bromo-3,5-diphenylbenzene;2-(3,5-diphenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;oxolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane?
The InChIKey is UYSNHIXXVLYNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BO2.C18H13Br.C9H19BO3.C4H8O/c1-23(2)24(3,4)27-25(26-23)22-16-20(18-11-7-5-8-12-18)15-21(17-22)19-13-9-6-10-14-19;19-18-12-16(14-7-3-1-4-8-14)11-17(13-18)15-9-5-2-6-10-15;1-7(2)11-10-12-8(3,4)9(5,6)13-10;1-2-4-5-3-1/h5-17H,1-4H3;1-13H;7H,1-6H3;1-4H2.
What are the key properties of 1-bromo-3,5-diphenylbenzene;2-(3,5-diphenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;oxolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane?
1-bromo-3,5-diphenylbenzene;2-(3,5-diphenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;oxolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane has a molecular weight of 923.65 g/mol, XLogP of 13.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3,5-diphenylbenzene;2-(3,5-diphenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;oxolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane is sourced from PubChem (CID 161230817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).