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]aniline

C39H37N2O3PS2 — CID 167296655

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]aniline
SMILESCCN(CC)c1ccc(-c2cc3c(s2)C(c2c(OC)cccc2OC)c2sc(-c4ccc(N)cc4)cc2P3(=O)c2ccccc2)cc1
InChIInChI=1S/C39H37N2O3PS2/c1-5-41(6-2)28-21-17-26(18-22-28)35-24-33-39(47-35)37(36-30(43-3)13-10-14-31(36)44-4)38-32(45(33,42)29-11-8-7-9-12-29)23-34(46-38)25-15-19-27(40)20-16-25/h7-24,37H,5-6,40H2,1-4H3
InChIKeyFVLBUTMQLLNHRW-UHFFFAOYSA-N
MW676.84 g/mol
LogP8.72
Rot. Bonds9

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]aniline

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]aniline (PubChem CID 167296655) has the molecular formula C39H37N2O3PS2 and a molecular weight of 676.84 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]aniline.

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]aniline
PubChem CID167296655
Molecular FormulaC39H37N2O3PS2
Molecular Weight676.84 g/mol
Exact Mass676.20
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]aniline
SMILESCCN(CC)c1ccc(-c2cc3c(s2)C(c2c(OC)cccc2OC)c2sc(-c4ccc(N)cc4)cc2P3(=O)c2ccccc2)cc1
InChIInChI=1S/C39H37N2O3PS2/c1-5-41(6-2)28-21-17-26(18-22-28)35-24-33-39(47-35)37(36-30(43-3)13-10-14-31(36)44-4)38-32(45(33,42)29-11-8-7-9-12-29)23-34(46-38)25-15-19-27(40)20-16-25/h7-24,37H,5-6,40H2,1-4H3
InChIKeyFVLBUTMQLLNHRW-UHFFFAOYSA-N
XLogP8.72
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.84
LogP ≤ 58.72
H-Bond Donors ≤ 51
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-(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]aniline with MolForge

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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]aniline?
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]aniline (CID 167296655) 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]aniline.
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]aniline?
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]aniline is CCN(CC)c1ccc(-c2cc3c(s2)C(c2c(OC)cccc2OC)c2sc(-c4ccc(N)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]aniline?
The InChIKey is FVLBUTMQLLNHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37N2O3PS2/c1-5-41(6-2)28-21-17-26(18-22-28)35-24-33-39(47-35)37(36-30(43-3)13-10-14-31(36)44-4)38-32(45(33,42)29-11-8-7-9-12-29)23-34(46-38)25-15-19-27(40)20-16-25/h7-24,37H,5-6,40H2,1-4H3.
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]aniline?
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]aniline has a molecular weight of 676.84 g/mol, XLogP of 8.72, 9 rotatable bonds, 1 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]aniline is sourced from PubChem (CID 167296655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).