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

C34H32F4N2O4 — CID 140772633

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

2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoate (PubChem CID 140772633) has the molecular formula C34H32F4N2O4 and a molecular weight of 608.63 g/mol. Its IUPAC name is 2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoate.

Molecular Properties

• Compound Name: 2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoate
• PubChem CID: 140772633
• Molecular Formula: C34H32F4N2O4
• Molecular Weight: 608.63 g/mol
• Exact Mass: 608.23
• IUPAC Name: 2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoate
• SMILES: CC(C)(C)OC(=O)c1ccc(C(=O)[O-])c(C2=C3C=CC(=[N+]4CC(F)(F)C4)C=C3C(C)(C)c3cc(N4CC(F)(F)C4)ccc32)c1
• InChI: InChI=1S/C34H32F4N2O4/c1-31(2,3)44-30(43)19-6-9-22(29(41)42)25(12-19)28-23-10-7-20(39-15-33(35,36)16-39)13-26(23)32(4,5)27-14-21(8-11-24(27)28)40-17-34(37,38)18-40/h6-14H,15-18H2,1-5H3
• InChIKey: WMPOJOKWSRPSGD-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 72.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.63
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoate?

The IUPAC name of 2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoate (CID 140772633) is 2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoate.

What is the SMILES notation for 2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoate?

The canonical SMILES for 2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoate is CC(C)(C)OC(=O)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 2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoate?

The InChIKey is WMPOJOKWSRPSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F4N2O4/c1-31(2,3)44-30(43)19-6-9-22(29(41)42)25(12-19)28-23-10-7-20(39-15-33(35,36)16-39)13-26(23)32(4,5)27-14-21(8-11-24(27)28)40-17-34(37,38)18-40/h6-14H,15-18H2,1-5H3.

What are the key properties of 2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoate?

2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoate has a molecular weight of 608.63 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoate is sourced from PubChem (CID 140772633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).