8-(2,6-dimethoxyphenyl)-N,N-diethyl-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

C27H27N2O3PS2 — CID 130429421

IUPAC8-(2,6-dimethoxyphenyl)-N,N-diethyl-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(CC)CC)cc3P2(=O)c2ccccc2)S1
InChIInChI=1S/C27H27N2O3PS2/c1-5-29(6-2)23-16-21-27(35-23)25(24-18(31-3)13-10-14-19(24)32-4)26-20(15-22(28)34-26)33(21,30)17-11-8-7-9-12-17/h7-16,28H,5-6H2,1-4H3/b28-22+
InChIKeyJNXRXEANBSZXMR-XAYXJRQQSA-N
MW522.63 g/mol
LogP6.31
Rot. Bonds7

About 8-(2,6-dimethoxyphenyl)-N,N-diethyl-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)-N,N-diethyl-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 130429421) has the molecular formula C27H27N2O3PS2 and a molecular weight of 522.63 g/mol. Its IUPAC name is 8-(2,6-dimethoxyphenyl)-N,N-diethyl-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)-N,N-diethyl-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 CID130429421
Molecular FormulaC27H27N2O3PS2
Molecular Weight522.63 g/mol
Exact Mass522.12
IUPAC Name8-(2,6-dimethoxyphenyl)-N,N-diethyl-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(CC)CC)cc3P2(=O)c2ccccc2)S1
InChIInChI=1S/C27H27N2O3PS2/c1-5-29(6-2)23-16-21-27(35-23)25(24-18(31-3)13-10-14-19(24)32-4)26-20(15-22(28)34-26)33(21,30)17-11-8-7-9-12-17/h7-16,28H,5-6H2,1-4H3/b28-22+
InChIKeyJNXRXEANBSZXMR-XAYXJRQQSA-N
XLogP6.31
TPSA62.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.63
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-(2,6-dimethoxyphenyl)-N,N-diethyl-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 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
8-(2,6-Dimethoxyphenyl)-11-imino-2-oxo-2-phenyl-6,10-dithia-2lambda5-phosphatricyclo[7.3.0.03,7]dodeca-1(12),3(7),4,8-tetraen-5-amine
CID 130429422
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
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]aniline
CID 167296655
[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
CID 175869254

Frequently Asked Questions

What is the IUPAC name of 8-(2,6-dimethoxyphenyl)-N,N-diethyl-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)-N,N-diethyl-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 130429421) is 8-(2,6-dimethoxyphenyl)-N,N-diethyl-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)-N,N-diethyl-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)-N,N-diethyl-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(CC)CC)cc3P2(=O)c2ccccc2)S1.
What is the InChIKey of 8-(2,6-dimethoxyphenyl)-N,N-diethyl-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 JNXRXEANBSZXMR-XAYXJRQQSA-N. The full InChI is InChI=1S/C27H27N2O3PS2/c1-5-29(6-2)23-16-21-27(35-23)25(24-18(31-3)13-10-14-19(24)32-4)26-20(15-22(28)34-26)33(21,30)17-11-8-7-9-12-17/h7-16,28H,5-6H2,1-4H3/b28-22+.
What are the key properties of 8-(2,6-dimethoxyphenyl)-N,N-diethyl-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)-N,N-diethyl-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 522.63 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,6-dimethoxyphenyl)-N,N-diethyl-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 130429421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).