5-bromo-3-chloro-2-hydroxybenzaldehyde;4-bromo-2-chloro-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenol;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane

C34H47B3Br2Cl2O9 — CID 165051145

IUPAC5-bromo-3-chloro-2-hydroxybenzaldehyde;4-bromo-2-chloro-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenol;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(/C=C/c2cc(Br)cc(Cl)c2O)OC1(C)C.CC1(C)OB(CB2OC(C)(C)C(C)(C)O2)OC1(C)C.O=Cc1cc(Br)cc(Cl)c1O
InChIInChI=1S/C14H17BBrClO3.C13H26B2O4.C7H4BrClO2/c1-13(2)14(3,4)20-15(19-13)6-5-9-7-10(16)8-11(17)12(9)18;1-10(2)11(3,4)17-14(16-10)9-15-18-12(5,6)13(7,8)19-15;8-5-1-4(3-10)7(11)6(9)2-5/h5-8,18H,1-4H3;9H2,1-8H3;1-3,11H/b6-5+;;
InChIKeyPRHIGIRSYAWLTQ-TXOOBNKBSA-N
MW862.89 g/mol
LogP9.78
Rot. Bonds5

About 5-bromo-3-chloro-2-hydroxybenzaldehyde;4-bromo-2-chloro-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenol;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane

5-bromo-3-chloro-2-hydroxybenzaldehyde;4-bromo-2-chloro-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenol;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane (PubChem CID 165051145) has the molecular formula C34H47B3Br2Cl2O9 and a molecular weight of 862.89 g/mol. Its IUPAC name is 5-bromo-3-chloro-2-hydroxybenzaldehyde;4-bromo-2-chloro-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenol;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name5-bromo-3-chloro-2-hydroxybenzaldehyde;4-bromo-2-chloro-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenol;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane
PubChem CID165051145
Molecular FormulaC34H47B3Br2Cl2O9
Molecular Weight862.89 g/mol
Exact Mass860.12
IUPAC Name5-bromo-3-chloro-2-hydroxybenzaldehyde;4-bromo-2-chloro-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenol;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(/C=C/c2cc(Br)cc(Cl)c2O)OC1(C)C.CC1(C)OB(CB2OC(C)(C)C(C)(C)O2)OC1(C)C.O=Cc1cc(Br)cc(Cl)c1O
InChIInChI=1S/C14H17BBrClO3.C13H26B2O4.C7H4BrClO2/c1-13(2)14(3,4)20-15(19-13)6-5-9-7-10(16)8-11(17)12(9)18;1-10(2)11(3,4)17-14(16-10)9-15-18-12(5,6)13(7,8)19-15;8-5-1-4(3-10)7(11)6(9)2-5/h5-8,18H,1-4H3;9H2,1-8H3;1-3,11H/b6-5+;;
InChIKeyPRHIGIRSYAWLTQ-TXOOBNKBSA-N
XLogP9.78
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.89
LogP ≤ 59.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-chloro-2-hydroxybenzaldehyde;4-bromo-2-chloro-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenol;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane?
The IUPAC name of 5-bromo-3-chloro-2-hydroxybenzaldehyde;4-bromo-2-chloro-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenol;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane (CID 165051145) is 5-bromo-3-chloro-2-hydroxybenzaldehyde;4-bromo-2-chloro-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenol;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 5-bromo-3-chloro-2-hydroxybenzaldehyde;4-bromo-2-chloro-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenol;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane?
The canonical SMILES for 5-bromo-3-chloro-2-hydroxybenzaldehyde;4-bromo-2-chloro-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenol;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane is CC1(C)OB(/C=C/c2cc(Br)cc(Cl)c2O)OC1(C)C.CC1(C)OB(CB2OC(C)(C)C(C)(C)O2)OC1(C)C.O=Cc1cc(Br)cc(Cl)c1O.
What is the InChIKey of 5-bromo-3-chloro-2-hydroxybenzaldehyde;4-bromo-2-chloro-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenol;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane?
The InChIKey is PRHIGIRSYAWLTQ-TXOOBNKBSA-N. The full InChI is InChI=1S/C14H17BBrClO3.C13H26B2O4.C7H4BrClO2/c1-13(2)14(3,4)20-15(19-13)6-5-9-7-10(16)8-11(17)12(9)18;1-10(2)11(3,4)17-14(16-10)9-15-18-12(5,6)13(7,8)19-15;8-5-1-4(3-10)7(11)6(9)2-5/h5-8,18H,1-4H3;9H2,1-8H3;1-3,11H/b6-5+;;.
What are the key properties of 5-bromo-3-chloro-2-hydroxybenzaldehyde;4-bromo-2-chloro-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenol;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane?
5-bromo-3-chloro-2-hydroxybenzaldehyde;4-bromo-2-chloro-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenol;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane has a molecular weight of 862.89 g/mol, XLogP of 9.78, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-chloro-2-hydroxybenzaldehyde;4-bromo-2-chloro-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenol;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 165051145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).