4-tert-butyl-2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate

C33H32F4N2O2 — CID 135207757

IUPAC4-tert-butyl-2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate
SMILESCC(C)(C)c1ccc(C(=O)[O-])c(C2=C3C=CC(=[N+]4CC(F)(F)C4)C=C3C(C)(C)c3cc(N4CC(F)(F)C4)ccc32)c1
InChIInChI=1S/C33H32F4N2O2/c1-30(2,3)19-6-9-22(29(40)41)25(12-19)28-23-10-7-20(38-15-32(34,35)16-38)13-26(23)31(4,5)27-14-21(8-11-24(27)28)39-17-33(36,37)18-39/h6-14H,15-18H2,1-5H3
InChIKeyKMYKHIYDIPZVIG-UHFFFAOYSA-N
MW564.62 g/mol
LogP5.49
Rot. Bonds3

About 4-tert-butyl-2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate

4-tert-butyl-2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate (PubChem CID 135207757) has the molecular formula C33H32F4N2O2 and a molecular weight of 564.62 g/mol. Its IUPAC name is 4-tert-butyl-2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate.

Molecular Properties

Compound Name4-tert-butyl-2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate
PubChem CID135207757
Molecular FormulaC33H32F4N2O2
Molecular Weight564.62 g/mol
Exact Mass564.24
IUPAC Name4-tert-butyl-2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate
SMILESCC(C)(C)c1ccc(C(=O)[O-])c(C2=C3C=CC(=[N+]4CC(F)(F)C4)C=C3C(C)(C)c3cc(N4CC(F)(F)C4)ccc32)c1
InChIInChI=1S/C33H32F4N2O2/c1-30(2,3)19-6-9-22(29(40)41)25(12-19)28-23-10-7-20(38-15-32(34,35)16-38)13-26(23)31(4,5)27-14-21(8-11-24(27)28)39-17-33(36,37)18-39/h6-14H,15-18H2,1-5H3
InChIKeyKMYKHIYDIPZVIG-UHFFFAOYSA-N
XLogP5.49
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.62
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate?
The IUPAC name of 4-tert-butyl-2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate (CID 135207757) is 4-tert-butyl-2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate.
What is the SMILES notation for 4-tert-butyl-2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate?
The canonical SMILES for 4-tert-butyl-2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate is CC(C)(C)c1ccc(C(=O)[O-])c(C2=C3C=CC(=[N+]4CC(F)(F)C4)C=C3C(C)(C)c3cc(N4CC(F)(F)C4)ccc32)c1.
What is the InChIKey of 4-tert-butyl-2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate?
The InChIKey is KMYKHIYDIPZVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F4N2O2/c1-30(2,3)19-6-9-22(29(40)41)25(12-19)28-23-10-7-20(38-15-32(34,35)16-38)13-26(23)31(4,5)27-14-21(8-11-24(27)28)39-17-33(36,37)18-39/h6-14H,15-18H2,1-5H3.
What are the key properties of 4-tert-butyl-2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate?
4-tert-butyl-2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate has a molecular weight of 564.62 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate is sourced from PubChem (CID 135207757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).