5,11-bis[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),4,11-tetraen-8-ol

C43H45N2O4PS2 — CID 167296534

IUPAC5,11-bis[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),4,11-tetraen-8-ol
SMILESCCN(CC)c1ccc(-c2cc3c(s2)C(O)(c2c(OC)cccc2OC)c2sc(-c4ccc(N(CC)CC)cc4)cc2P3(=O)c2ccccc2)cc1
InChIInChI=1S/C43H45N2O4PS2/c1-7-44(8-2)31-23-19-29(20-24-31)38-27-36-41(51-38)43(46,40-34(48-5)17-14-18-35(40)49-6)42-37(50(36,47)33-15-12-11-13-16-33)28-39(52-42)30-21-25-32(26-22-30)45(9-3)10-4/h11-28,46H,7-10H2,1-6H3
InChIKeyIBIZREAEXXCGDB-UHFFFAOYSA-N
MW748.95 g/mol
LogP9.09
Rot. Bonds12

About 5,11-bis[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),4,11-tetraen-8-ol

5,11-bis[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),4,11-tetraen-8-ol (PubChem CID 167296534) has the molecular formula C43H45N2O4PS2 and a molecular weight of 748.95 g/mol. Its IUPAC name is 5,11-bis[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),4,11-tetraen-8-ol.

Molecular Properties

Compound Name5,11-bis[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),4,11-tetraen-8-ol
PubChem CID167296534
Molecular FormulaC43H45N2O4PS2
Molecular Weight748.95 g/mol
Exact Mass748.26
IUPAC Name5,11-bis[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),4,11-tetraen-8-ol
SMILESCCN(CC)c1ccc(-c2cc3c(s2)C(O)(c2c(OC)cccc2OC)c2sc(-c4ccc(N(CC)CC)cc4)cc2P3(=O)c2ccccc2)cc1
InChIInChI=1S/C43H45N2O4PS2/c1-7-44(8-2)31-23-19-29(20-24-31)38-27-36-41(51-38)43(46,40-34(48-5)17-14-18-35(40)49-6)42-37(50(36,47)33-15-12-11-13-16-33)28-39(52-42)30-21-25-32(26-22-30)45(9-3)10-4/h11-28,46H,7-10H2,1-6H3
InChIKeyIBIZREAEXXCGDB-UHFFFAOYSA-N
XLogP9.09
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.95
LogP ≤ 59.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5,11-bis[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),4,11-tetraen-8-ol with MolForge

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Related Compounds

[4-[11-[4-(Diethylamino)phenyl]-8-(2,6-dimethoxyphenyl)-2-oxo-2-phenyl-6,10-dithia-2lambda5-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
CID 175869258
CID 175869258
CID 175869261
CID 175869261
4-[5-[4-[[4-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxyphenyl]thiophen-2-yl]-N,N-dimethylaniline
CID 146243247
4-[5-[4-[[4-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxyphenyl]thiophen-2-yl]-N,N-dimethylaniline
CID 153277370
4-[5-[4-[[2,6-dimethoxy-4-[5-[4-[octyl(propyl)amino]phenyl]thiophen-2-yl]phenyl]methyl]-3,5-dimethoxyphenyl]thiophen-2-yl]-N-octylaniline;methanol
CID 153387925
4-[5-[4-[[4-[5-[4-(dioctylamino)phenyl]thiophen-2-yl]-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxyphenyl]thiophen-2-yl]-N,N-dioctylaniline
CID 156324755
N-[4-[8-(2,6-dimethoxyphenyl)-11-[4-(2-methyl-N-(2-methylphenyl)anilino)phenyl]-2-oxo-2-phenyl-6,10-dithia-2lambda5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-5-yl]phenyl]-2-methyl-N-phenylaniline
CID 163701986
8-(2,6-dimethoxyphenyl)-5,11-bis[4-(2-methyl-N-(2-methylphenyl)anilino)phenyl]-2-oxo-2-phenyl-6,10-dithia-2lambda5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-8-ol
CID 164052790
4-[11-(4-Aminophenyl)-8-(2,6-dimethoxyphenyl)-2-oxo-2-phenyl-6,10-dithia-2lambda5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-5-yl]aniline
CID 167296492
4-[8-(2,6-dimethoxyphenyl)-2-oxo-2-phenyl-11-[4-(N-phenylanilino)phenyl]-6,10-dithia-2lambda5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-5-yl]-N,N-diphenylaniline
CID 167296511
4-[11-[4-(diethylamino)phenyl]-8-(2,6-dimethoxyphenyl)-2-oxo-2-phenyl-6,10-dithia-2lambda5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-5-yl]-N,N-diethylaniline
CID 167296524

Frequently Asked Questions

What is the IUPAC name of 5,11-bis[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),4,11-tetraen-8-ol?
The IUPAC name of 5,11-bis[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),4,11-tetraen-8-ol (CID 167296534) is 5,11-bis[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),4,11-tetraen-8-ol.
What is the SMILES notation for 5,11-bis[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),4,11-tetraen-8-ol?
The canonical SMILES for 5,11-bis[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),4,11-tetraen-8-ol is CCN(CC)c1ccc(-c2cc3c(s2)C(O)(c2c(OC)cccc2OC)c2sc(-c4ccc(N(CC)CC)cc4)cc2P3(=O)c2ccccc2)cc1.
What is the InChIKey of 5,11-bis[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),4,11-tetraen-8-ol?
The InChIKey is IBIZREAEXXCGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45N2O4PS2/c1-7-44(8-2)31-23-19-29(20-24-31)38-27-36-41(51-38)43(46,40-34(48-5)17-14-18-35(40)49-6)42-37(50(36,47)33-15-12-11-13-16-33)28-39(52-42)30-21-25-32(26-22-30)45(9-3)10-4/h11-28,46H,7-10H2,1-6H3.
What are the key properties of 5,11-bis[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),4,11-tetraen-8-ol?
5,11-bis[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),4,11-tetraen-8-ol has a molecular weight of 748.95 g/mol, XLogP of 9.09, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-bis[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),4,11-tetraen-8-ol is sourced from PubChem (CID 167296534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).