[4-[11-[4-(diethylamino)phenyl]-8-[2-(hydroxymethyl)-6-methoxyphenyl]-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 176624696

IUPAC[4-[11-[4-(diethylamino)phenyl]-8-[2-(hydroxymethyl)-6-methoxyphenyl]-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
SMILESCCN(CC)c1ccc(-c2cc3c(s2)C(c2c(CO)cccc2OC)=c2sc(=C4C=CC(=[N+](CC)CC)C=C4)cc2P3(=O)c2ccccc2)cc1
InChIInChI=1S/C43H44N2O3PS2/c1-6-44(7-2)32-22-18-29(19-23-32)38-26-36-42(50-38)41(40-31(28-46)14-13-17-35(40)48-5)43-37(49(36,47)34-15-11-10-12-16-34)27-39(51-43)30-20-24-33(25-21-30)45(8-3)9-4/h10-27,46H,6-9,28H2,1-5H3/q+1
InChIKeyMATSPEVJNLCGSB-UHFFFAOYSA-N
MW731.94 g/mol
LogP6.79
Rot. Bonds10

About [4-[11-[4-(diethylamino)phenyl]-8-[2-(hydroxymethyl)-6-methoxyphenyl]-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-(hydroxymethyl)-6-methoxyphenyl]-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 176624696) 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-(hydroxymethyl)-6-methoxyphenyl]-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-(hydroxymethyl)-6-methoxyphenyl]-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 CID176624696
Molecular FormulaC43H44N2O3PS2+
Molecular Weight731.94 g/mol
Exact Mass731.25
IUPAC Name[4-[11-[4-(diethylamino)phenyl]-8-[2-(hydroxymethyl)-6-methoxyphenyl]-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
SMILESCCN(CC)c1ccc(-c2cc3c(s2)C(c2c(CO)cccc2OC)=c2sc(=C4C=CC(=[N+](CC)CC)C=C4)cc2P3(=O)c2ccccc2)cc1
InChIInChI=1S/C43H44N2O3PS2/c1-6-44(7-2)32-22-18-29(19-23-32)38-26-36-42(50-38)41(40-31(28-46)14-13-17-35(40)48-5)43-37(49(36,47)34-15-11-10-12-16-34)27-39(51-43)30-20-24-33(25-21-30)45(8-3)9-4/h10-27,46H,6-9,28H2,1-5H3/q+1
InChIKeyMATSPEVJNLCGSB-UHFFFAOYSA-N
XLogP6.79
TPSA52.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.94
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of [4-[11-[4-(diethylamino)phenyl]-8-[2-(hydroxymethyl)-6-methoxyphenyl]-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-(hydroxymethyl)-6-methoxyphenyl]-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 176624696) is [4-[11-[4-(diethylamino)phenyl]-8-[2-(hydroxymethyl)-6-methoxyphenyl]-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-(hydroxymethyl)-6-methoxyphenyl]-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-(hydroxymethyl)-6-methoxyphenyl]-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(CO)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-(hydroxymethyl)-6-methoxyphenyl]-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 MATSPEVJNLCGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44N2O3PS2/c1-6-44(7-2)32-22-18-29(19-23-32)38-26-36-42(50-38)41(40-31(28-46)14-13-17-35(40)48-5)43-37(49(36,47)34-15-11-10-12-16-34)27-39(51-43)30-20-24-33(25-21-30)45(8-3)9-4/h10-27,46H,6-9,28H2,1-5H3/q+1.
What are the key properties of [4-[11-[4-(diethylamino)phenyl]-8-[2-(hydroxymethyl)-6-methoxyphenyl]-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-(hydroxymethyl)-6-methoxyphenyl]-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 6.79, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[11-[4-(diethylamino)phenyl]-8-[2-(hydroxymethyl)-6-methoxyphenyl]-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 176624696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).