6-[3,6-bis(3,3-difluoroazetidin-1-yl)-10,10-dimethyl-1H-anthracen-1-ylium-9-ylidene]-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexa-2,4-diene-1-carboxylic acid

C34H33F4N2O4+ — CID 141471250

IUPAC6-[3,6-bis(3,3-difluoroazetidin-1-yl)-10,10-dimethyl-1H-anthracen-1-ylium-9-ylidene]-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexa-2,4-diene-1-carboxylic acid
SMILESCC(C)(C)OC(=O)C1=CC(=C2C3=C(C=C(N4CC(F)(F)C4)C=[C+]3)C(C)(C)c3cc(N4CC(F)(F)C4)ccc32)C(C(=O)O)C=C1
InChIInChI=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/h6-10,12-14,22H,15-18H2,1-5H3/p+1
InChIKeyXORLNXXORJNVSG-UHFFFAOYSA-O
MW609.64 g/mol
LogP6.23
Rot. Bonds4

About 6-[3,6-bis(3,3-difluoroazetidin-1-yl)-10,10-dimethyl-1H-anthracen-1-ylium-9-ylidene]-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexa-2,4-diene-1-carboxylic acid

6-[3,6-bis(3,3-difluoroazetidin-1-yl)-10,10-dimethyl-1H-anthracen-1-ylium-9-ylidene]-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 141471250) has the molecular formula C34H33F4N2O4+ and a molecular weight of 609.64 g/mol. Its IUPAC name is 6-[3,6-bis(3,3-difluoroazetidin-1-yl)-10,10-dimethyl-1H-anthracen-1-ylium-9-ylidene]-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-[3,6-bis(3,3-difluoroazetidin-1-yl)-10,10-dimethyl-1H-anthracen-1-ylium-9-ylidene]-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID141471250
Molecular FormulaC34H33F4N2O4+
Molecular Weight609.64 g/mol
Exact Mass609.24
IUPAC Name6-[3,6-bis(3,3-difluoroazetidin-1-yl)-10,10-dimethyl-1H-anthracen-1-ylium-9-ylidene]-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexa-2,4-diene-1-carboxylic acid
SMILESCC(C)(C)OC(=O)C1=CC(=C2C3=C(C=C(N4CC(F)(F)C4)C=[C+]3)C(C)(C)c3cc(N4CC(F)(F)C4)ccc32)C(C(=O)O)C=C1
InChIInChI=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/h6-10,12-14,22H,15-18H2,1-5H3/p+1
InChIKeyXORLNXXORJNVSG-UHFFFAOYSA-O
XLogP6.23
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.64
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3,6-bis(3,3-difluoroazetidin-1-yl)-10,10-dimethyl-1H-anthracen-1-ylium-9-ylidene]-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-[3,6-bis(3,3-difluoroazetidin-1-yl)-10,10-dimethyl-1H-anthracen-1-ylium-9-ylidene]-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexa-2,4-diene-1-carboxylic acid (CID 141471250) is 6-[3,6-bis(3,3-difluoroazetidin-1-yl)-10,10-dimethyl-1H-anthracen-1-ylium-9-ylidene]-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-[3,6-bis(3,3-difluoroazetidin-1-yl)-10,10-dimethyl-1H-anthracen-1-ylium-9-ylidene]-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-[3,6-bis(3,3-difluoroazetidin-1-yl)-10,10-dimethyl-1H-anthracen-1-ylium-9-ylidene]-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexa-2,4-diene-1-carboxylic acid is CC(C)(C)OC(=O)C1=CC(=C2C3=C(C=C(N4CC(F)(F)C4)C=[C+]3)C(C)(C)c3cc(N4CC(F)(F)C4)ccc32)C(C(=O)O)C=C1.
What is the InChIKey of 6-[3,6-bis(3,3-difluoroazetidin-1-yl)-10,10-dimethyl-1H-anthracen-1-ylium-9-ylidene]-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is XORLNXXORJNVSG-UHFFFAOYSA-O. 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/h6-10,12-14,22H,15-18H2,1-5H3/p+1.
What are the key properties of 6-[3,6-bis(3,3-difluoroazetidin-1-yl)-10,10-dimethyl-1H-anthracen-1-ylium-9-ylidene]-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexa-2,4-diene-1-carboxylic acid?
6-[3,6-bis(3,3-difluoroazetidin-1-yl)-10,10-dimethyl-1H-anthracen-1-ylium-9-ylidene]-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 609.64 g/mol, XLogP of 6.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,6-bis(3,3-difluoroazetidin-1-yl)-10,10-dimethyl-1H-anthracen-1-ylium-9-ylidene]-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 141471250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).