(3-bromophenyl)-[3-bromo-4-[[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]methyl]phenyl]-diphenylsilane

C36H40B2Br2O4Si — CID 174100526

IUPAC(3-bromophenyl)-[3-bromo-4-[[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]methyl]phenyl]-diphenylsilane
SMILESCC1(C)OB(B2OC(C)(C)C(C)(Cc3ccc([Si](c4ccccc4)(c4ccccc4)c4cccc(Br)c4)cc3Br)O2)OC1(C)C
InChIInChI=1S/C36H40B2Br2O4Si/c1-33(2)34(3,4)42-37(41-33)38-43-35(5,6)36(7,44-38)25-26-21-22-31(24-32(26)40)45(28-16-10-8-11-17-28,29-18-12-9-13-19-29)30-20-14-15-27(39)23-30/h8-24H,25H2,1-7H3
InChIKeyMDILKBMJHFNSNL-UHFFFAOYSA-N
MW746.23 g/mol
LogP6.37
Rot. Bonds7

About (3-bromophenyl)-[3-bromo-4-[[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]methyl]phenyl]-diphenylsilane

(3-bromophenyl)-[3-bromo-4-[[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]methyl]phenyl]-diphenylsilane (PubChem CID 174100526) has the molecular formula C36H40B2Br2O4Si and a molecular weight of 746.23 g/mol. Its IUPAC name is (3-bromophenyl)-[3-bromo-4-[[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]methyl]phenyl]-diphenylsilane.

Molecular Properties

Compound Name(3-bromophenyl)-[3-bromo-4-[[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]methyl]phenyl]-diphenylsilane
PubChem CID174100526
Molecular FormulaC36H40B2Br2O4Si
Molecular Weight746.23 g/mol
Exact Mass744.12
IUPAC Name(3-bromophenyl)-[3-bromo-4-[[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]methyl]phenyl]-diphenylsilane
SMILESCC1(C)OB(B2OC(C)(C)C(C)(Cc3ccc([Si](c4ccccc4)(c4ccccc4)c4cccc(Br)c4)cc3Br)O2)OC1(C)C
InChIInChI=1S/C36H40B2Br2O4Si/c1-33(2)34(3,4)42-37(41-33)38-43-35(5,6)36(7,44-38)25-26-21-22-31(24-32(26)40)45(28-16-10-8-11-17-28,29-18-12-9-13-19-29)30-20-14-15-27(39)23-30/h8-24H,25H2,1-7H3
InChIKeyMDILKBMJHFNSNL-UHFFFAOYSA-N
XLogP6.37
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.23
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 158328099
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bis(3-bromophenyl)-dimethylsilane
CID 86171325
diphenyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane
CID 177083301
triphenyl-[9-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazol-3-yl]silane
CID 165169101
N,N-bis(4-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-(4-bromophenyl)-4-methyl-N-(4-methylphenyl)aniline;N-[4-(3-bromophenyl)phenyl]-4-methyl-N-(4-methylphenyl)aniline;4-methyl-N-[4-[3-[[3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-diphenylsilyl]phenyl]phenyl]-N-(4-methylphenyl)aniline;4-methyl-N-(4-methylphenyl)-N-phenylaniline
CID 161419120
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
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CID 167583164
CID 167583164
(3-bromo-5-triphenylsilylphenyl)-triphenylsilane
CID 87693758
dibenzofuran-2-yl-diphenyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane
CID 177089483
[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-diphenyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane
CID 164756518

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[3-bromo-4-[[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]methyl]phenyl]-diphenylsilane?
The IUPAC name of (3-bromophenyl)-[3-bromo-4-[[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]methyl]phenyl]-diphenylsilane (CID 174100526) is (3-bromophenyl)-[3-bromo-4-[[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]methyl]phenyl]-diphenylsilane.
What is the SMILES notation for (3-bromophenyl)-[3-bromo-4-[[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]methyl]phenyl]-diphenylsilane?
The canonical SMILES for (3-bromophenyl)-[3-bromo-4-[[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]methyl]phenyl]-diphenylsilane is CC1(C)OB(B2OC(C)(C)C(C)(Cc3ccc([Si](c4ccccc4)(c4ccccc4)c4cccc(Br)c4)cc3Br)O2)OC1(C)C.
What is the InChIKey of (3-bromophenyl)-[3-bromo-4-[[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]methyl]phenyl]-diphenylsilane?
The InChIKey is MDILKBMJHFNSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40B2Br2O4Si/c1-33(2)34(3,4)42-37(41-33)38-43-35(5,6)36(7,44-38)25-26-21-22-31(24-32(26)40)45(28-16-10-8-11-17-28,29-18-12-9-13-19-29)30-20-14-15-27(39)23-30/h8-24H,25H2,1-7H3.
What are the key properties of (3-bromophenyl)-[3-bromo-4-[[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]methyl]phenyl]-diphenylsilane?
(3-bromophenyl)-[3-bromo-4-[[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]methyl]phenyl]-diphenylsilane has a molecular weight of 746.23 g/mol, XLogP of 6.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-[3-bromo-4-[[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]methyl]phenyl]-diphenylsilane is sourced from PubChem (CID 174100526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).