1-bromo-4-phenylbenzene;methane;4,4,5,5-tetramethyl-2-(4-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;iodide

C43H58B3BrIO6- — CID 158116304

IUPAC1-bromo-4-phenylbenzene;methane;4,4,5,5-tetramethyl-2-(4-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;iodide
SMILESBrc1ccc(-c2ccccc2)cc1.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(-c3ccccc3)cc2)OC1(C)C.[I-]
InChIInChI=1S/C18H21BO2.C12H24B2O4.C12H9Br.CH4.HI/c1-17(2)18(3,4)21-19(20-17)16-12-10-15(11-13-16)14-8-6-5-7-9-14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;;/h5-13H,1-4H3;1-8H3;1-9H;1H4;1H/p-1
InChIKeyAGAOTWVXBYPMLZ-UHFFFAOYSA-M
MW910.18 g/mol
LogP7.66
Rot. Bonds4

About 1-bromo-4-phenylbenzene;methane;4,4,5,5-tetramethyl-2-(4-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;iodide

1-bromo-4-phenylbenzene;methane;4,4,5,5-tetramethyl-2-(4-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;iodide (PubChem CID 158116304) has the molecular formula C43H58B3BrIO6- and a molecular weight of 910.18 g/mol. Its IUPAC name is 1-bromo-4-phenylbenzene;methane;4,4,5,5-tetramethyl-2-(4-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;iodide.

Molecular Properties

Compound Name1-bromo-4-phenylbenzene;methane;4,4,5,5-tetramethyl-2-(4-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;iodide
PubChem CID158116304
Molecular FormulaC43H58B3BrIO6-
Molecular Weight910.18 g/mol
Exact Mass909.27
IUPAC Name1-bromo-4-phenylbenzene;methane;4,4,5,5-tetramethyl-2-(4-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;iodide
SMILESBrc1ccc(-c2ccccc2)cc1.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(-c3ccccc3)cc2)OC1(C)C.[I-]
InChIInChI=1S/C18H21BO2.C12H24B2O4.C12H9Br.CH4.HI/c1-17(2)18(3,4)21-19(20-17)16-12-10-15(11-13-16)14-8-6-5-7-9-14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;;/h5-13H,1-4H3;1-8H3;1-9H;1H4;1H/p-1
InChIKeyAGAOTWVXBYPMLZ-UHFFFAOYSA-M
XLogP7.66
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.18
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 158956097
CID 158956097
4-[4-(4-aminophenyl)phenyl]aniline;1,4-dibromobenzene;sulfane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 161154538
2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[4-[4-(4,5,6-triphenylpyrimidin-2-yl)phenyl]phenyl]-1,3,5-triazine;4,5,6-triphenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 158138915
N,N-bis[4-(4-tert-butylphenyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-(4-bromophenyl)-4-(4-tert-butylphenyl)-N-[4-(4-tert-butylphenyl)phenyl]aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 160905957
5-bromo-2-phenylpyridine;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159971290
2-[4-(4-bromophenyl)naphthalen-1-yl]-4-phenylquinazoline;4-phenyl-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]quinazoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 161203620
2-phenyl-4-(4-phenylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 139034816
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
benzene;bromobenzene;bis(bromopalladium(1+));1-bromo-4-phenylbenzene;1,4-dibromobenzene;1,4-diphenylbenzene;ethane;palladium;palladium(2+);phenylbenzene;bis(4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane)
CID 161137155
N-(4-bromophenyl)-2-methyl-N-(2-methylphenyl)aniline;2-methyl-N-(2-methylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159150809
2-[3,5-bis(4-phenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123189589
2-[3-(3,5-diphenylphenyl)-5-(4-phenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140863932

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-phenylbenzene;methane;4,4,5,5-tetramethyl-2-(4-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;iodide?
The IUPAC name of 1-bromo-4-phenylbenzene;methane;4,4,5,5-tetramethyl-2-(4-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;iodide (CID 158116304) is 1-bromo-4-phenylbenzene;methane;4,4,5,5-tetramethyl-2-(4-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;iodide.
What is the SMILES notation for 1-bromo-4-phenylbenzene;methane;4,4,5,5-tetramethyl-2-(4-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;iodide?
The canonical SMILES for 1-bromo-4-phenylbenzene;methane;4,4,5,5-tetramethyl-2-(4-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;iodide is Brc1ccc(-c2ccccc2)cc1.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(-c3ccccc3)cc2)OC1(C)C.[I-].
What is the InChIKey of 1-bromo-4-phenylbenzene;methane;4,4,5,5-tetramethyl-2-(4-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;iodide?
The InChIKey is AGAOTWVXBYPMLZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H21BO2.C12H24B2O4.C12H9Br.CH4.HI/c1-17(2)18(3,4)21-19(20-17)16-12-10-15(11-13-16)14-8-6-5-7-9-14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;;/h5-13H,1-4H3;1-8H3;1-9H;1H4;1H/p-1.
What are the key properties of 1-bromo-4-phenylbenzene;methane;4,4,5,5-tetramethyl-2-(4-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;iodide?
1-bromo-4-phenylbenzene;methane;4,4,5,5-tetramethyl-2-(4-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;iodide has a molecular weight of 910.18 g/mol, XLogP of 7.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-phenylbenzene;methane;4,4,5,5-tetramethyl-2-(4-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;iodide is sourced from PubChem (CID 158116304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).