[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

C43H44N2O3PS2+ — CID 175869254

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

[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 (PubChem CID 175869254) has the molecular formula C43H44N2O3PS2+ and a molecular weight of 731.94 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.

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
• PubChem CID: 175869254
• Molecular Formula: C43H44N2O3PS2+
• Molecular Weight: 731.94 g/mol
• Exact Mass: 731.25
• 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
• SMILES: CCN(CC)c1ccc(-c2cc3c(s2)C(c2c(OC)cccc2OC)=c2sc(=C4C=CC(=[N+](CC)CC)C=C4)cc2P3(=O)c2ccccc2)cc1
• InChI: InChI=1S/C43H44N2O3PS2/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/h11-28H,7-10H2,1-6H3/q+1
• InChIKey: AZJOZRXRGNIKNN-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 41.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.94
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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?

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 (CID 175869254) 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.

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?

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 is CCN(CC)c1ccc(-c2cc3c(s2)C(c2c(OC)cccc2OC)=c2sc(=C4C=CC(=[N+](CC)CC)C=C4)cc2P3(=O)c2ccccc2)cc1.

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?

The InChIKey is AZJOZRXRGNIKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44N2O3PS2/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/h11-28H,7-10H2,1-6H3/q+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?

[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 has a molecular weight of 731.94 g/mol, XLogP of 7.31, 10 rotatable bonds, 0 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 175869254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).