2,6-bis(3-bromo-2-methoxy-5-methylphenyl)pyrylium tetrafluoroborate

C21H19BBr2F4O3 — CID 134909696

IUPAC2,6-bis(3-bromo-2-methoxy-5-methylphenyl)pyrylium tetrafluoroborate
SMILESCOc1c(Br)cc(C)cc1-c1cccc(-c2cc(C)cc(Br)c2OC)[o+]1.F[B-](F)(F)F
InChIInChI=1S/C21H19Br2O3.BF4/c1-12-8-14(20(24-3)16(22)10-12)18-6-5-7-19(26-18)15-9-13(2)11-17(23)21(15)25-4;2-1(3,4)5/h5-11H,1-4H3;/q+1;-1
InChIKeyMMUBJEHVDZSIDW-UHFFFAOYSA-N
MW565.99 g/mol
LogP8.35
Rot. Bonds4

About 2,6-bis(3-bromo-2-methoxy-5-methylphenyl)pyrylium tetrafluoroborate

2,6-bis(3-bromo-2-methoxy-5-methylphenyl)pyrylium tetrafluoroborate (PubChem CID 134909696) has the molecular formula C21H19BBr2F4O3 and a molecular weight of 565.99 g/mol. Its IUPAC name is 2,6-bis(3-bromo-2-methoxy-5-methylphenyl)pyrylium tetrafluoroborate.

Molecular Properties

Compound Name2,6-bis(3-bromo-2-methoxy-5-methylphenyl)pyrylium tetrafluoroborate
PubChem CID134909696
Molecular FormulaC21H19BBr2F4O3
Molecular Weight565.99 g/mol
Exact Mass563.97
IUPAC Name2,6-bis(3-bromo-2-methoxy-5-methylphenyl)pyrylium tetrafluoroborate
SMILESCOc1c(Br)cc(C)cc1-c1cccc(-c2cc(C)cc(Br)c2OC)[o+]1.F[B-](F)(F)F
InChIInChI=1S/C21H19Br2O3.BF4/c1-12-8-14(20(24-3)16(22)10-12)18-6-5-7-19(26-18)15-9-13(2)11-17(23)21(15)25-4;2-1(3,4)5/h5-11H,1-4H3;/q+1;-1
InChIKeyMMUBJEHVDZSIDW-UHFFFAOYSA-N
XLogP8.35
TPSA29.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.99
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(5-bromo-2-hydroxyphenyl)-6-methyl-4H-chromen-4-one
CID 1188139
Methyl 3-bromo-5-{1-[3-bromo-4-methoxy-5-(methoxycarbonyl)phenyl]-6-methoxy-6-oxohex-1-en-1-yl}-2-methoxybenzoate
CID 394178
Methyl 3-bromo-5-{1-[3-bromo-4-methoxy-5-(methoxycarbonyl)phenyl]hept-1-en-1-yl}-2-methoxybenzoate
CID 368798
Methyl 3-bromo-5-{1-[3-bromo-4-methoxy-5-(methoxycarbonyl)phenyl]-6-ethoxy-6-oxohex-1-en-1-yl}-2-methoxybenzoate
CID 503122
6-Bromo-3'-methylflavone
CID 688751
Methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonyl-phenyl)prop-1-enyl]-2-methoxy-benzoate
CID 393142
3,3-Dibromo-4,4-dimethoxy-5,5-bis(methoxycarbonyl)-1,1-diphenyl-1,6-heptadiene
CID 503116
1,1-Bis[3-bromo-4-methoxy-5-(methoxycarbonyl)phenyl]-5-phenyl-1-pentene
CID 503118
Methyl 3-bromo-5-{1-[3-bromo-4-methoxy-5-(methoxycarbonyl)phenyl]-6-oxo-6-propoxyhex-1-en-1-yl}-2-methoxybenzoate
CID 503125
Methylethyl 6,6-bis[3-bromo-4-methoxy-5-(methoxycarbonyl)phenyl]hex-5-enoate
CID 503128
Methyl 3-bromo-5-{1-[3-bromo-4-methoxy-5-(methoxycarbonyl)phenyl]ethenyl}-2-methoxybenzoate
CID 393000
2-(3-Bromo-phenyl)-6-methyl-chromen-4-one
CID 776059

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(3-bromo-2-methoxy-5-methylphenyl)pyrylium tetrafluoroborate?
The IUPAC name of 2,6-bis(3-bromo-2-methoxy-5-methylphenyl)pyrylium tetrafluoroborate (CID 134909696) is 2,6-bis(3-bromo-2-methoxy-5-methylphenyl)pyrylium tetrafluoroborate.
What is the SMILES notation for 2,6-bis(3-bromo-2-methoxy-5-methylphenyl)pyrylium tetrafluoroborate?
The canonical SMILES for 2,6-bis(3-bromo-2-methoxy-5-methylphenyl)pyrylium tetrafluoroborate is COc1c(Br)cc(C)cc1-c1cccc(-c2cc(C)cc(Br)c2OC)[o+]1.F[B-](F)(F)F.
What is the InChIKey of 2,6-bis(3-bromo-2-methoxy-5-methylphenyl)pyrylium tetrafluoroborate?
The InChIKey is MMUBJEHVDZSIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Br2O3.BF4/c1-12-8-14(20(24-3)16(22)10-12)18-6-5-7-19(26-18)15-9-13(2)11-17(23)21(15)25-4;2-1(3,4)5/h5-11H,1-4H3;/q+1;-1.
What are the key properties of 2,6-bis(3-bromo-2-methoxy-5-methylphenyl)pyrylium tetrafluoroborate?
2,6-bis(3-bromo-2-methoxy-5-methylphenyl)pyrylium tetrafluoroborate has a molecular weight of 565.99 g/mol, XLogP of 8.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(3-bromo-2-methoxy-5-methylphenyl)pyrylium tetrafluoroborate is sourced from PubChem (CID 134909696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).