[3-[3-chloro-5-(3,5-dimethoxyphenyl)-6-(2-fluorophenyl)pyridazin-4-yl]-2,4,6-trifluorophenyl]-trimethylsilane

C27H23ClF4N2O2Si — CID 86653966

IUPAC[3-[3-chloro-5-(3,5-dimethoxyphenyl)-6-(2-fluorophenyl)pyridazin-4-yl]-2,4,6-trifluorophenyl]-trimethylsilane
SMILESCOc1cc(OC)cc(-c2c(-c3ccccc3F)nnc(Cl)c2-c2c(F)cc(F)c([Si](C)(C)C)c2F)c1
InChIInChI=1S/C27H23ClF4N2O2Si/c1-35-15-10-14(11-16(12-15)36-2)21-23(22-19(30)13-20(31)26(24(22)32)37(3,4)5)27(28)34-33-25(21)17-8-6-7-9-18(17)29/h6-13H,1-5H3
InChIKeyFNZURKUIXWMFSK-UHFFFAOYSA-N
MW547.02 g/mol
LogP7.25
Rot. Bonds6

About [3-[3-chloro-5-(3,5-dimethoxyphenyl)-6-(2-fluorophenyl)pyridazin-4-yl]-2,4,6-trifluorophenyl]-trimethylsilane

[3-[3-chloro-5-(3,5-dimethoxyphenyl)-6-(2-fluorophenyl)pyridazin-4-yl]-2,4,6-trifluorophenyl]-trimethylsilane (PubChem CID 86653966) has the molecular formula C27H23ClF4N2O2Si and a molecular weight of 547.02 g/mol. Its IUPAC name is [3-[3-chloro-5-(3,5-dimethoxyphenyl)-6-(2-fluorophenyl)pyridazin-4-yl]-2,4,6-trifluorophenyl]-trimethylsilane.

Molecular Properties

Compound Name[3-[3-chloro-5-(3,5-dimethoxyphenyl)-6-(2-fluorophenyl)pyridazin-4-yl]-2,4,6-trifluorophenyl]-trimethylsilane
PubChem CID86653966
Molecular FormulaC27H23ClF4N2O2Si
Molecular Weight547.02 g/mol
Exact Mass546.12
IUPAC Name[3-[3-chloro-5-(3,5-dimethoxyphenyl)-6-(2-fluorophenyl)pyridazin-4-yl]-2,4,6-trifluorophenyl]-trimethylsilane
SMILESCOc1cc(OC)cc(-c2c(-c3ccccc3F)nnc(Cl)c2-c2c(F)cc(F)c([Si](C)(C)C)c2F)c1
InChIInChI=1S/C27H23ClF4N2O2Si/c1-35-15-10-14(11-16(12-15)36-2)21-23(22-19(30)13-20(31)26(24(22)32)37(3,4)5)27(28)34-33-25(21)17-8-6-7-9-18(17)29/h6-13H,1-5H3
InChIKeyFNZURKUIXWMFSK-UHFFFAOYSA-N
XLogP7.25
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.02
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [3-[3-chloro-5-(3,5-dimethoxyphenyl)-6-(2-fluorophenyl)pyridazin-4-yl]-2,4,6-trifluorophenyl]-trimethylsilane?
The IUPAC name of [3-[3-chloro-5-(3,5-dimethoxyphenyl)-6-(2-fluorophenyl)pyridazin-4-yl]-2,4,6-trifluorophenyl]-trimethylsilane (CID 86653966) is [3-[3-chloro-5-(3,5-dimethoxyphenyl)-6-(2-fluorophenyl)pyridazin-4-yl]-2,4,6-trifluorophenyl]-trimethylsilane.
What is the SMILES notation for [3-[3-chloro-5-(3,5-dimethoxyphenyl)-6-(2-fluorophenyl)pyridazin-4-yl]-2,4,6-trifluorophenyl]-trimethylsilane?
The canonical SMILES for [3-[3-chloro-5-(3,5-dimethoxyphenyl)-6-(2-fluorophenyl)pyridazin-4-yl]-2,4,6-trifluorophenyl]-trimethylsilane is COc1cc(OC)cc(-c2c(-c3ccccc3F)nnc(Cl)c2-c2c(F)cc(F)c([Si](C)(C)C)c2F)c1.
What is the InChIKey of [3-[3-chloro-5-(3,5-dimethoxyphenyl)-6-(2-fluorophenyl)pyridazin-4-yl]-2,4,6-trifluorophenyl]-trimethylsilane?
The InChIKey is FNZURKUIXWMFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF4N2O2Si/c1-35-15-10-14(11-16(12-15)36-2)21-23(22-19(30)13-20(31)26(24(22)32)37(3,4)5)27(28)34-33-25(21)17-8-6-7-9-18(17)29/h6-13H,1-5H3.
What are the key properties of [3-[3-chloro-5-(3,5-dimethoxyphenyl)-6-(2-fluorophenyl)pyridazin-4-yl]-2,4,6-trifluorophenyl]-trimethylsilane?
[3-[3-chloro-5-(3,5-dimethoxyphenyl)-6-(2-fluorophenyl)pyridazin-4-yl]-2,4,6-trifluorophenyl]-trimethylsilane has a molecular weight of 547.02 g/mol, XLogP of 7.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-chloro-5-(3,5-dimethoxyphenyl)-6-(2-fluorophenyl)pyridazin-4-yl]-2,4,6-trifluorophenyl]-trimethylsilane is sourced from PubChem (CID 86653966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).