8-(2,6-dimethoxyphenyl)-11-imino-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(12),3(7),4,8-tetraen-5-amine

C23H19N2O3PS2 — CID 130429422

IUPAC8-(2,6-dimethoxyphenyl)-11-imino-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(12),3(7),4,8-tetraen-5-amine
SMILES[H]/N=C1\C=C2C(=C(c3c(OC)cccc3OC)c3sc(N)cc3P2(=O)c2ccccc2)S1
InChIInChI=1S/C23H19N2O3PS2/c1-27-14-9-6-10-15(28-2)20(14)21-22-16(11-18(24)30-22)29(26,13-7-4-3-5-8-13)17-12-19(25)31-23(17)21/h3-12,24H,25H2,1-2H3/b24-18+
InChIKeyGBXNZHWPPMGTMG-HKOYGPOVSA-N
MW466.52 g/mol
LogP5.04
Rot. Bonds4

About 8-(2,6-dimethoxyphenyl)-11-imino-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(12),3(7),4,8-tetraen-5-amine

8-(2,6-dimethoxyphenyl)-11-imino-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(12),3(7),4,8-tetraen-5-amine (PubChem CID 130429422) has the molecular formula C23H19N2O3PS2 and a molecular weight of 466.52 g/mol. Its IUPAC name is 8-(2,6-dimethoxyphenyl)-11-imino-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(12),3(7),4,8-tetraen-5-amine.

Molecular Properties

Compound Name8-(2,6-dimethoxyphenyl)-11-imino-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(12),3(7),4,8-tetraen-5-amine
PubChem CID130429422
Molecular FormulaC23H19N2O3PS2
Molecular Weight466.52 g/mol
Exact Mass466.06
IUPAC Name8-(2,6-dimethoxyphenyl)-11-imino-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(12),3(7),4,8-tetraen-5-amine
SMILES[H]/N=C1\C=C2C(=C(c3c(OC)cccc3OC)c3sc(N)cc3P2(=O)c2ccccc2)S1
InChIInChI=1S/C23H19N2O3PS2/c1-27-14-9-6-10-15(28-2)20(14)21-22-16(11-18(24)30-22)29(26,13-7-4-3-5-8-13)17-12-19(25)31-23(17)21/h3-12,24H,25H2,1-2H3/b24-18+
InChIKeyGBXNZHWPPMGTMG-HKOYGPOVSA-N
XLogP5.04
TPSA85.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.52
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(2,6-dimethoxyphenyl)-11-imino-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(12),3(7),4,8-tetraen-5-amine?
The IUPAC name of 8-(2,6-dimethoxyphenyl)-11-imino-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(12),3(7),4,8-tetraen-5-amine (CID 130429422) is 8-(2,6-dimethoxyphenyl)-11-imino-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(12),3(7),4,8-tetraen-5-amine.
What is the SMILES notation for 8-(2,6-dimethoxyphenyl)-11-imino-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(12),3(7),4,8-tetraen-5-amine?
The canonical SMILES for 8-(2,6-dimethoxyphenyl)-11-imino-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(12),3(7),4,8-tetraen-5-amine is [H]/N=C1\C=C2C(=C(c3c(OC)cccc3OC)c3sc(N)cc3P2(=O)c2ccccc2)S1.
What is the InChIKey of 8-(2,6-dimethoxyphenyl)-11-imino-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(12),3(7),4,8-tetraen-5-amine?
The InChIKey is GBXNZHWPPMGTMG-HKOYGPOVSA-N. The full InChI is InChI=1S/C23H19N2O3PS2/c1-27-14-9-6-10-15(28-2)20(14)21-22-16(11-18(24)30-22)29(26,13-7-4-3-5-8-13)17-12-19(25)31-23(17)21/h3-12,24H,25H2,1-2H3/b24-18+.
What are the key properties of 8-(2,6-dimethoxyphenyl)-11-imino-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(12),3(7),4,8-tetraen-5-amine?
8-(2,6-dimethoxyphenyl)-11-imino-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(12),3(7),4,8-tetraen-5-amine has a molecular weight of 466.52 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,6-dimethoxyphenyl)-11-imino-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(12),3(7),4,8-tetraen-5-amine is sourced from PubChem (CID 130429422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).