[4-[11-[4-(diethylamino)phenyl]-8-(2,6-dimethoxyphenyl)-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3,7,11-tetraen-5-ylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;2,2,2-trifluoroacetate

C45H44F3N2O5PS2 — CID 175869253

About [4-[11-[4-(diethylamino)phenyl]-8-(2,6-dimethoxyphenyl)-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3,7,11-tetraen-5-ylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;2,2,2-trifluoroacetate

[4-[11-[4-(diethylamino)phenyl]-8-(2,6-dimethoxyphenyl)-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3,7,11-tetraen-5-ylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;2,2,2-trifluoroacetate (PubChem CID 175869253) has the molecular formula C45H44F3N2O5PS2 and a molecular weight of 844.96 g/mol. Its IUPAC name is [4-[11-[4-(diethylamino)phenyl]-8-(2,6-dimethoxyphenyl)-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3,7,11-tetraen-5-ylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [4-[11-[4-(diethylamino)phenyl]-8-(2,6-dimethoxyphenyl)-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3,7,11-tetraen-5-ylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;2,2,2-trifluoroacetate
• PubChem CID: 175869253
• Molecular Formula: C45H44F3N2O5PS2
• Molecular Weight: 844.96 g/mol
• Exact Mass: 844.24
• IUPAC Name: [4-[11-[4-(diethylamino)phenyl]-8-(2,6-dimethoxyphenyl)-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3,7,11-tetraen-5-ylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;2,2,2-trifluoroacetate
• SMILES: CCN(CC)c1ccc(-c2cc3c(s2)C(c2c(OC)cccc2OC)=c2sc(=C4C=CC(=[N+](CC)CC)C=C4)cc2P3(=O)c2ccccc2)cc1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C43H44N2O3PS2.C2HF3O2/c1-7-44(8-2)31-23-19-29(20-24-31)38-27-36-42(50-38)41(40-34(47-5)17-14-18-35(40)48-6)43-37(49(36,46)33-15-12-11-13-16-33)28-39(51-43)30-21-25-32(26-22-30)45(9-3)10-4;3-2(4,5)1(6)7/h11-28H,7-10H2,1-6H3;(H,6,7)/q+1;/p-1
• InChIKey: HFROVIFXNKWKKQ-UHFFFAOYSA-M
• XLogP: 6.61
• TPSA: 81.91 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.96
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[11-[4-(diethylamino)phenyl]-8-(2,6-dimethoxyphenyl)-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3,7,11-tetraen-5-ylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;2,2,2-trifluoroacetate?

The IUPAC name of [4-[11-[4-(diethylamino)phenyl]-8-(2,6-dimethoxyphenyl)-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3,7,11-tetraen-5-ylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;2,2,2-trifluoroacetate (CID 175869253) is [4-[11-[4-(diethylamino)phenyl]-8-(2,6-dimethoxyphenyl)-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3,7,11-tetraen-5-ylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;2,2,2-trifluoroacetate.

What is the SMILES notation for [4-[11-[4-(diethylamino)phenyl]-8-(2,6-dimethoxyphenyl)-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3,7,11-tetraen-5-ylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;2,2,2-trifluoroacetate?

The canonical SMILES for [4-[11-[4-(diethylamino)phenyl]-8-(2,6-dimethoxyphenyl)-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3,7,11-tetraen-5-ylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;2,2,2-trifluoroacetate is CCN(CC)c1ccc(-c2cc3c(s2)C(c2c(OC)cccc2OC)=c2sc(=C4C=CC(=[N+](CC)CC)C=C4)cc2P3(=O)c2ccccc2)cc1.O=C([O-])C(F)(F)F.

What is the InChIKey of [4-[11-[4-(diethylamino)phenyl]-8-(2,6-dimethoxyphenyl)-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3,7,11-tetraen-5-ylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;2,2,2-trifluoroacetate?

The InChIKey is HFROVIFXNKWKKQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C43H44N2O3PS2.C2HF3O2/c1-7-44(8-2)31-23-19-29(20-24-31)38-27-36-42(50-38)41(40-34(47-5)17-14-18-35(40)48-6)43-37(49(36,46)33-15-12-11-13-16-33)28-39(51-43)30-21-25-32(26-22-30)45(9-3)10-4;3-2(4,5)1(6)7/h11-28H,7-10H2,1-6H3;(H,6,7)/q+1;/p-1.

What are the key properties of [4-[11-[4-(diethylamino)phenyl]-8-(2,6-dimethoxyphenyl)-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3,7,11-tetraen-5-ylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;2,2,2-trifluoroacetate?

[4-[11-[4-(diethylamino)phenyl]-8-(2,6-dimethoxyphenyl)-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3,7,11-tetraen-5-ylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;2,2,2-trifluoroacetate has a molecular weight of 844.96 g/mol, XLogP of 6.61, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[11-[4-(diethylamino)phenyl]-8-(2,6-dimethoxyphenyl)-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3,7,11-tetraen-5-ylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 175869253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).