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),4,11-tetraen-5-yl]-N,N-diethylaniline

C43H45N2O3PS2 — CID 167296524

IUPAC4-[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),4,11-tetraen-5-yl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(-c2cc3c(s2)C(c2c(OC)cccc2OC)c2sc(-c4ccc(N(CC)CC)cc4)cc2P3(=O)c2ccccc2)cc1
InChIInChI=1S/C43H45N2O3PS2/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/h11-28,41H,7-10H2,1-6H3
InChIKeyZZGQQXKIBJEGMR-UHFFFAOYSA-N
MW732.95 g/mol
LogP9.99
Rot. Bonds12

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),4,11-tetraen-5-yl]-N,N-diethylaniline

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),4,11-tetraen-5-yl]-N,N-diethylaniline (PubChem CID 167296524) has the molecular formula C43H45N2O3PS2 and a molecular weight of 732.95 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),4,11-tetraen-5-yl]-N,N-diethylaniline.

Molecular Properties

Compound Name4-[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),4,11-tetraen-5-yl]-N,N-diethylaniline
PubChem CID167296524
Molecular FormulaC43H45N2O3PS2
Molecular Weight732.95 g/mol
Exact Mass732.26
IUPAC Name4-[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),4,11-tetraen-5-yl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(-c2cc3c(s2)C(c2c(OC)cccc2OC)c2sc(-c4ccc(N(CC)CC)cc4)cc2P3(=O)c2ccccc2)cc1
InChIInChI=1S/C43H45N2O3PS2/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/h11-28,41H,7-10H2,1-6H3
InChIKeyZZGQQXKIBJEGMR-UHFFFAOYSA-N
XLogP9.99
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.95
LogP ≤ 59.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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),4,11-tetraen-5-yl]-N,N-diethylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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),4,11-tetraen-5-yl]-N,N-diethylaniline?
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),4,11-tetraen-5-yl]-N,N-diethylaniline (CID 167296524) 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),4,11-tetraen-5-yl]-N,N-diethylaniline.
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),4,11-tetraen-5-yl]-N,N-diethylaniline?
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),4,11-tetraen-5-yl]-N,N-diethylaniline is CCN(CC)c1ccc(-c2cc3c(s2)C(c2c(OC)cccc2OC)c2sc(-c4ccc(N(CC)CC)cc4)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),4,11-tetraen-5-yl]-N,N-diethylaniline?
The InChIKey is ZZGQQXKIBJEGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45N2O3PS2/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/h11-28,41H,7-10H2,1-6H3.
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),4,11-tetraen-5-yl]-N,N-diethylaniline?
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),4,11-tetraen-5-yl]-N,N-diethylaniline has a molecular weight of 732.95 g/mol, XLogP of 9.99, 12 rotatable bonds, 0 hydrogen bond donors, and 7 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),4,11-tetraen-5-yl]-N,N-diethylaniline is sourced from PubChem (CID 167296524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).