4-[11-(4-aminophenyl)-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]aniline

C35H29N2O3PS2 — CID 167296492

IUPAC4-[11-(4-aminophenyl)-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]aniline
SMILESCOc1cccc(OC)c1C1c2sc(-c3ccc(N)cc3)cc2P(=O)(c2ccccc2)c2cc(-c3ccc(N)cc3)sc21
InChIInChI=1S/C35H29N2O3PS2/c1-39-26-9-6-10-27(40-2)32(26)33-34-28(19-30(42-34)21-11-15-23(36)16-12-21)41(38,25-7-4-3-5-8-25)29-20-31(43-35(29)33)22-13-17-24(37)18-14-22/h3-20,33H,36-37H2,1-2H3
InChIKeyFKIPKZNMRJMWCF-UHFFFAOYSA-N
MW620.74 g/mol
LogP7.46
Rot. Bonds6

About 4-[11-(4-aminophenyl)-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]aniline

4-[11-(4-aminophenyl)-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]aniline (PubChem CID 167296492) has the molecular formula C35H29N2O3PS2 and a molecular weight of 620.74 g/mol. Its IUPAC name is 4-[11-(4-aminophenyl)-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]aniline.

Molecular Properties

Compound Name4-[11-(4-aminophenyl)-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]aniline
PubChem CID167296492
Molecular FormulaC35H29N2O3PS2
Molecular Weight620.74 g/mol
Exact Mass620.14
IUPAC Name4-[11-(4-aminophenyl)-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]aniline
SMILESCOc1cccc(OC)c1C1c2sc(-c3ccc(N)cc3)cc2P(=O)(c2ccccc2)c2cc(-c3ccc(N)cc3)sc21
InChIInChI=1S/C35H29N2O3PS2/c1-39-26-9-6-10-27(40-2)32(26)33-34-28(19-30(42-34)21-11-15-23(36)16-12-21)41(38,25-7-4-3-5-8-25)29-20-31(43-35(29)33)22-13-17-24(37)18-14-22/h3-20,33H,36-37H2,1-2H3
InChIKeyFKIPKZNMRJMWCF-UHFFFAOYSA-N
XLogP7.46
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.74
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[11-(4-aminophenyl)-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]aniline 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-aminophenyl)-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]aniline?
The IUPAC name of 4-[11-(4-aminophenyl)-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]aniline (CID 167296492) is 4-[11-(4-aminophenyl)-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]aniline.
What is the SMILES notation for 4-[11-(4-aminophenyl)-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]aniline?
The canonical SMILES for 4-[11-(4-aminophenyl)-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]aniline is COc1cccc(OC)c1C1c2sc(-c3ccc(N)cc3)cc2P(=O)(c2ccccc2)c2cc(-c3ccc(N)cc3)sc21.
What is the InChIKey of 4-[11-(4-aminophenyl)-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]aniline?
The InChIKey is FKIPKZNMRJMWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29N2O3PS2/c1-39-26-9-6-10-27(40-2)32(26)33-34-28(19-30(42-34)21-11-15-23(36)16-12-21)41(38,25-7-4-3-5-8-25)29-20-31(43-35(29)33)22-13-17-24(37)18-14-22/h3-20,33H,36-37H2,1-2H3.
What are the key properties of 4-[11-(4-aminophenyl)-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]aniline?
4-[11-(4-aminophenyl)-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]aniline has a molecular weight of 620.74 g/mol, XLogP of 7.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[11-(4-aminophenyl)-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]aniline is sourced from PubChem (CID 167296492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).