1-[(4-methoxyphenyl)methyl]-2,4,6-triphenyl-2H-pyridine tetrafluoroborate

C31H27BF4NO- — CID 175302704

IUPAC1-[(4-methoxyphenyl)methyl]-2,4,6-triphenyl-2H-pyridine tetrafluoroborate
SMILESCOc1ccc(CN2C(c3ccccc3)=CC(c3ccccc3)=CC2c2ccccc2)cc1.F[B-](F)(F)F
InChIInChI=1S/C31H27NO.BF4/c1-33-29-19-17-24(18-20-29)23-32-30(26-13-7-3-8-14-26)21-28(25-11-5-2-6-12-25)22-31(32)27-15-9-4-10-16-27;2-1(3,4)5/h2-22,30H,23H2,1H3;/q;-1
InChIKeyGTJOOQCDFIKMMV-UHFFFAOYSA-N
MW516.37 g/mol
LogP8.68
Rot. Bonds6

About 1-[(4-methoxyphenyl)methyl]-2,4,6-triphenyl-2H-pyridine tetrafluoroborate

1-[(4-methoxyphenyl)methyl]-2,4,6-triphenyl-2H-pyridine tetrafluoroborate (PubChem CID 175302704) has the molecular formula C31H27BF4NO- and a molecular weight of 516.37 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-2,4,6-triphenyl-2H-pyridine tetrafluoroborate.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-2,4,6-triphenyl-2H-pyridine tetrafluoroborate
PubChem CID175302704
Molecular FormulaC31H27BF4NO-
Molecular Weight516.37 g/mol
Exact Mass516.21
IUPAC Name1-[(4-methoxyphenyl)methyl]-2,4,6-triphenyl-2H-pyridine tetrafluoroborate
SMILESCOc1ccc(CN2C(c3ccccc3)=CC(c3ccccc3)=CC2c2ccccc2)cc1.F[B-](F)(F)F
InChIInChI=1S/C31H27NO.BF4/c1-33-29-19-17-24(18-20-29)23-32-30(26-13-7-3-8-14-26)21-28(25-11-5-2-6-12-25)22-31(32)27-15-9-4-10-16-27;2-1(3,4)5/h2-22,30H,23H2,1H3;/q;-1
InChIKeyGTJOOQCDFIKMMV-UHFFFAOYSA-N
XLogP8.68
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.37
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-2,4,6-triphenyl-2H-pyridine tetrafluoroborate?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-2,4,6-triphenyl-2H-pyridine tetrafluoroborate (CID 175302704) is 1-[(4-methoxyphenyl)methyl]-2,4,6-triphenyl-2H-pyridine tetrafluoroborate.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-2,4,6-triphenyl-2H-pyridine tetrafluoroborate?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-2,4,6-triphenyl-2H-pyridine tetrafluoroborate is COc1ccc(CN2C(c3ccccc3)=CC(c3ccccc3)=CC2c2ccccc2)cc1.F[B-](F)(F)F.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-2,4,6-triphenyl-2H-pyridine tetrafluoroborate?
The InChIKey is GTJOOQCDFIKMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27NO.BF4/c1-33-29-19-17-24(18-20-29)23-32-30(26-13-7-3-8-14-26)21-28(25-11-5-2-6-12-25)22-31(32)27-15-9-4-10-16-27;2-1(3,4)5/h2-22,30H,23H2,1H3;/q;-1.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-2,4,6-triphenyl-2H-pyridine tetrafluoroborate?
1-[(4-methoxyphenyl)methyl]-2,4,6-triphenyl-2H-pyridine tetrafluoroborate has a molecular weight of 516.37 g/mol, XLogP of 8.68, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-2,4,6-triphenyl-2H-pyridine tetrafluoroborate is sourced from PubChem (CID 175302704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).